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

C23H25N3O5 — CID 139676223

IUPAC(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)on1)C(=O)O
InChIInChI=1S/C23H25N3O5/c24-13-5-4-8-19(23(28)29)25-22(27)20-14-21(31-26-20)17-9-11-18(12-10-17)30-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,19H,4-5,8,13,15,24H2,(H,25,27)(H,28,29)/t19-/m0/s1
InChIKeyAGIPGIXZJPSIBQ-IBGZPJMESA-N
MW423.47 g/mol
LogP3.23
Rot. Bonds11

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

(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid (PubChem CID 139676223) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid
PubChem CID139676223
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)on1)C(=O)O
InChIInChI=1S/C23H25N3O5/c24-13-5-4-8-19(23(28)29)25-22(27)20-14-21(31-26-20)17-9-11-18(12-10-17)30-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,19H,4-5,8,13,15,24H2,(H,25,27)(H,28,29)/t19-/m0/s1
InChIKeyAGIPGIXZJPSIBQ-IBGZPJMESA-N
XLogP3.23
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
CID 139676212
5-phenyl-N-phenylmethoxy-1,2-oxazole-3-carboxamide
CID 4775508
(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
CID 69167382
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
N-pentan-2-yl-5-phenyl-1,2-oxazole-3-carboxamide
CID 133149969
5-[4-(2-phenylethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846814
5-phenyl-N'-(4-propoxybenzoyl)-1,2-oxazole-3-carbohydrazide
CID 17430676
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid (CID 139676223) is (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)on1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid?
The InChIKey is AGIPGIXZJPSIBQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O5/c24-13-5-4-8-19(23(28)29)25-22(27)20-14-21(31-26-20)17-9-11-18(12-10-17)30-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,19H,4-5,8,13,15,24H2,(H,25,27)(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.23, 11 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-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 139676223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).