(2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid

C18H21N3O7 — CID 136811989

IUPAC(2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESCC(=O)N(O)CCCC[C@H](NC(=O)c1coc(-c2ccccc2O)n1)C(=O)O
InChIInChI=1S/C18H21N3O7/c1-11(22)21(27)9-5-4-7-13(18(25)26)19-16(24)14-10-28-17(20-14)12-6-2-3-8-15(12)23/h2-3,6,8,10,13,23,27H,4-5,7,9H2,1H3,(H,19,24)(H,25,26)/t13-/m0/s1
InChIKeyNYCZXPSZDDRKQM-ZDUSSCGKSA-N
MW391.38 g/mol
LogP1.64
Rot. Bonds9

About (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid

(2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid (PubChem CID 136811989) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
PubChem CID136811989
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name(2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESCC(=O)N(O)CCCC[C@H](NC(=O)c1coc(-c2ccccc2O)n1)C(=O)O
InChIInChI=1S/C18H21N3O7/c1-11(22)21(27)9-5-4-7-13(18(25)26)19-16(24)14-10-28-17(20-14)12-6-2-3-8-15(12)23/h2-3,6,8,10,13,23,27H,4-5,7,9H2,1H3,(H,19,24)(H,25,26)/t13-/m0/s1
InChIKeyNYCZXPSZDDRKQM-ZDUSSCGKSA-N
XLogP1.64
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 156581811
(2S)-5-[acetyl(hydroxy)amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10671382
2-(2-hydroxyphenyl)-N-(6-oxo-7,7-diphenylheptyl)-1,3-oxazole-4-carboxamide
CID 159322008
3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 91644907
3-methyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]pentanoic acid
CID 119211721
2-(2-aminophenyl)-N-(4-methylpentan-2-yl)-1,3-oxazole-4-carboxamide
CID 3431845
methyl 4-methyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]pentanoate
CID 139229788
methyl 3-phenyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 139229794
4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron
CID 45479492
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
2-(2-aminophenyl)-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 3468332
(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
CID 120615508

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid (CID 136811989) is (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid is CC(=O)N(O)CCCC[C@H](NC(=O)c1coc(-c2ccccc2O)n1)C(=O)O.
What is the InChIKey of (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is NYCZXPSZDDRKQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-11(22)21(27)9-5-4-7-13(18(25)26)19-16(24)14-10-28-17(20-14)12-6-2-3-8-15(12)23/h2-3,6,8,10,13,23,27H,4-5,7,9H2,1H3,(H,19,24)(H,25,26)/t13-/m0/s1.
What are the key properties of (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
(2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 391.38 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 136811989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).