(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride

C14H20ClN5O4 — CID 122605093

IUPAC(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
SMILESCl.[N-]=[N+]=Nc1ccc(COC(=O)NCCCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H19N5O4.ClH/c15-12(13(20)21)3-1-2-8-17-14(22)23-9-10-4-6-11(7-5-10)18-19-16;/h4-7,12H,1-3,8-9,15H2,(H,17,22)(H,20,21);1H/t12-;/m0./s1
InChIKeyAQUASNYNCOKBBC-YDALLXLXSA-N
MW357.80 g/mol
LogP2.86
Rot. Bonds9

About (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride

(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride (PubChem CID 122605093) has the molecular formula C14H20ClN5O4 and a molecular weight of 357.80 g/mol. Its IUPAC name is (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
PubChem CID122605093
Molecular FormulaC14H20ClN5O4
Molecular Weight357.80 g/mol
Exact Mass357.12
IUPAC Name(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
SMILESCl.[N-]=[N+]=Nc1ccc(COC(=O)NCCCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H19N5O4.ClH/c15-12(13(20)21)3-1-2-8-17-14(22)23-9-10-4-6-11(7-5-10)18-19-16;/h4-7,12H,1-3,8-9,15H2,(H,17,22)(H,20,21);1H/t12-;/m0./s1
InChIKeyAQUASNYNCOKBBC-YDALLXLXSA-N
XLogP2.86
TPSA150.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride 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

(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride
CID 145168958
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122705997
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
CID 89499050
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331
(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
CID 126611502
2-[[(4-azidophenyl)methoxycarbonylamino]methoxy]acetic acid
CID 168986605
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
CID 141454494
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride (CID 122605093) is (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride is Cl.[N-]=[N+]=Nc1ccc(COC(=O)NCCCC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The InChIKey is AQUASNYNCOKBBC-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19N5O4.ClH/c15-12(13(20)21)3-1-2-8-17-14(22)23-9-10-4-6-11(7-5-10)18-19-16;/h4-7,12H,1-3,8-9,15H2,(H,17,22)(H,20,21);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride has a molecular weight of 357.80 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride is sourced from PubChem (CID 122605093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).