benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid

C28H34N2O7S — CID 57357610

IUPACbenzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O4.C7H8O3S/c22-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)23-21(25)27-16-18-11-5-2-6-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25);2-5H,1H3,(H,8,9,10)/t19-;/m0./s1
InChIKeyPERBHXHGFSEBTK-FYZYNONXSA-N
MW542.65 g/mol
LogP4.40
Rot. Bonds11

About benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid

benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid (PubChem CID 57357610) has the molecular formula C28H34N2O7S and a molecular weight of 542.65 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
PubChem CID57357610
Molecular FormulaC28H34N2O7S
Molecular Weight542.65 g/mol
Exact Mass542.21
IUPAC Namebenzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O4.C7H8O3S/c22-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)23-21(25)27-16-18-11-5-2-6-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25);2-5H,1H3,(H,8,9,10)/t19-;/m0./s1
InChIKeyPERBHXHGFSEBTK-FYZYNONXSA-N
XLogP4.40
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
CID 138114577
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 54361145
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341767

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid (CID 57357610) is benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid?
The InChIKey is PERBHXHGFSEBTK-FYZYNONXSA-N. The full InChI is InChI=1S/C21H26N2O4.C7H8O3S/c22-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)23-21(25)27-16-18-11-5-2-6-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25);2-5H,1H3,(H,8,9,10)/t19-;/m0./s1.
What are the key properties of benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid?
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid has a molecular weight of 542.65 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 57357610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).