4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C16H17N3O5S — CID 119188692

IUPAC4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)O
InChIInChI=1S/C16H17N3O5S/c1-9(2)7-12(16(21)22)17-14(20)13-8-25-15(18-13)10-3-5-11(6-4-10)19(23)24/h3-6,8-9,12H,7H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyPGXLGFIHFPYMQS-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.95
Rot. Bonds7

About 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid

4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 119188692) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
PubChem CID119188692
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)O
InChIInChI=1S/C16H17N3O5S/c1-9(2)7-12(16(21)22)17-14(20)13-8-25-15(18-13)10-3-5-11(6-4-10)19(23)24/h3-6,8-9,12H,7H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyPGXLGFIHFPYMQS-UHFFFAOYSA-N
XLogP2.95
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
(2R)-2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119363475
2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119214090
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119998315
(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119363400
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119588771
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119193459
(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 71417855

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 119188692) is 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CC(C)CC(NC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is PGXLGFIHFPYMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-9(2)7-12(16(21)22)17-14(20)13-8-25-15(18-13)10-3-5-11(6-4-10)19(23)24/h3-6,8-9,12H,7H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 363.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119188692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).