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CAS 3557-90-2 H-LYS(4-NITRO-Z)-OH molecular structure lightbox
CAS RN: 3557-90-2

H-LYS(4-NITRO-Z)-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250620 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS3557-90-2
  • Purity/Analytical Methods: >99.0%
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3557-90-2 / (2S)-2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid

Standard CAS: 3557-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3557-90-2
Multi CAS
No
Molecular Formula
C14H19N3O6
Molecular Weight
325.320000
Exact Mass
325.127385
SMILES
C1=CC(=CC=C1COC(=O)NCCCC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C14H19N3O6/c15-12(13(18)19)3-1-2-8-16-14(20)23-9-10-4-6-11(7-5-10)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKey
XMTCOKGMBIHVBJ-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
80.75
TPSA
144.79

LogP / Solubility

WLOGP
1.4
MLOGP
1.25
XLogP3
-1.3
Consensus LogP
0.45
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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