(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride

C17H22ClN3O5 — CID 139676212

IUPAC(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H](CCCCN)C(=O)O)no2)cc1.Cl
InChIInChI=1S/C17H21N3O5.ClH/c1-24-12-7-5-11(6-8-12)15-10-14(20-25-15)16(21)19-13(17(22)23)4-2-3-9-18;/h5-8,10,13H,2-4,9,18H2,1H3,(H,19,21)(H,22,23);1H/t13-;/m0./s1
InChIKeyMDWVZVTVIIYDOJ-ZOWNYOTGSA-N
MW383.83 g/mol
LogP2.08
Rot. Bonds9

About (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride

(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride (PubChem CID 139676212) has the molecular formula C17H22ClN3O5 and a molecular weight of 383.83 g/mol. Its IUPAC name is (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
PubChem CID139676212
Molecular FormulaC17H22ClN3O5
Molecular Weight383.83 g/mol
Exact Mass383.12
IUPAC Name(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H](CCCCN)C(=O)O)no2)cc1.Cl
InChIInChI=1S/C17H21N3O5.ClH/c1-24-12-7-5-11(6-8-12)15-10-14(20-25-15)16(21)19-13(17(22)23)4-2-3-9-18;/h5-8,10,13H,2-4,9,18H2,1H3,(H,19,21)(H,22,23);1H/t13-;/m0./s1
InChIKeyMDWVZVTVIIYDOJ-ZOWNYOTGSA-N
XLogP2.08
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]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)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
CID 139676222
(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid
CID 139676223
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
5-(4-methoxyphenyl)-N-(1-methoxypropan-2-yl)-1,2-oxazole-3-carboxamide
CID 5016615
N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327
5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl chloride
CID 43840572
N'-[2-(4-methoxyphenyl)acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide
CID 39432381
(2R)-4-methyl-2-[(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)amino]pentanoic acid
CID 119364265
5-(4-methoxyphenyl)-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
CID 73254015
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 43843486
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
N-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 17252836

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride (CID 139676212) is (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride is COc1ccc(-c2cc(C(=O)N[C@@H](CCCCN)C(=O)O)no2)cc1.Cl.
What is the InChIKey of (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride?
The InChIKey is MDWVZVTVIIYDOJ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H21N3O5.ClH/c1-24-12-7-5-11(6-8-12)15-10-14(20-25-15)16(21)19-13(17(22)23)4-2-3-9-18;/h5-8,10,13H,2-4,9,18H2,1H3,(H,19,21)(H,22,23);1H/t13-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride?
(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride has a molecular weight of 383.83 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 139676212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).