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CAS 270596-47-9 BOC-(S)-3-AMINO-5-HEXYNOIC ACID molecular structure lightbox
CAS RN: 270596-47-9

BOC-(S)-3-AMINO-5-HEXYNOIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250521 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS270596-47-9
  • Purity/Analytical Methods: >99.0%
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270596-47-9 / (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-ynoic acid

Standard CAS: 270596-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
270596-47-9
Multi CAS
No
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
SMILES
CC(C)(C)OC(=O)N[C@@H](CC#C)CC(=O)O
InChI
InChI=1S/C11H17NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey
QZRLAJLEZVWLOV-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.86
TPSA
75.63

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
1.1
Consensus LogP
1.23
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

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

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