[email protected]
CAS 121080-95-3 Boc-D-Cit-OH molecular structure lightbox
CAS RN: 121080-95-3

Boc-D-Cit-OH

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 250mg Out of stock 15 business days Inquiry
  • Product code: LINB891030
GET A QUOTE

121080-95-3 / (2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Boc-D-Cit-OH | MFCD00151898 | (R)-2-((tert-Butoxycarbonyl)amino)-5-ureidopentanoic acid

Standard CAS: 121080-95-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121080-95-3
Multi CAS
Yes
Molecular Formula
C11H21N3O5
Molecular Weight
275.300000
Exact Mass
275.148121
SMILES
CC(C)(C)OC(=O)N[C@H](CCCNC(=O)N)C(=O)O
InChI
InChI=1S/C11H21N3O5/c1-11(2,3)19-10(18)14-7(8(15)16)5-4-6-13-9(12)17/h7H,4-6H2,1-3H3,(H,14,18)(H,15,16)(H3,12,13,17)/t7-/m1/s1
InChIKey
CMJCWQISQGNHHI-SSDOTTSWSA-N
Synonyms
Boc-D-Cit-OH MFCD00151898 (R)-2-((tert-Butoxycarbonyl)amino)-5-ureidopentanoic acid (2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid Boc-D-Orn(carbamoyl)-OH

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
67.61
TPSA
130.75

LogP / Solubility

WLOGP
0.41
MLOGP
0.37
Consensus LogP
0.26
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-4.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us