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CAS 116339-45-8 2-(3-(TERT-BUTOXYCARBONYLAMINO)-2-OXOPYRROLIDIN-1-YL)ACETICACID molecular structure lightbox
CAS RN: 116339-45-8

2-(3-(TERT-BUTOXYCARBONYLAMINO)-2-OXOPYRROLIDIN-1-YL)ACETICACID

  • Product code: SSC-016405
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116339-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

116339-45-8 / 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetic acid

(s)-(3-n-boc-amino-2-oxo-pyrrolidin-1-yl)-acetic acid | RefChem:407739 | 675-922-5

Standard CAS: 116339-45-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116339-45-8
Multi CAS
Yes
Molecular Formula
C11H18N2O5
Molecular Weight
258.270000
Exact Mass
258.121572
SMILES
CC(C)(C)OC(=O)NC1CCN(C1=O)CC(=O)O
InChI
InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)12-7-4-5-13(9(7)16)6-8(14)15/h7H,4-6H2,1-3H3,(H,12,17)(H,14,15)
InChIKey
UYBMLDXQOFMMED-UHFFFAOYSA-N
Synonyms
(s)-(3-n-boc-amino-2-oxo-pyrrolidin-1-yl)-acetic acid RefChem:407739 675-922-5 (S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxopyrrolidin-1-yl)acetic acid MFCD02684392

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.99
TPSA
95.94

LogP / Solubility

WLOGP
0.2
MLOGP
0.18
XLogP3
0.2
Consensus LogP
0.19
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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