3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C20H16ClN3O6 — CID 4056260

IUPAC3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClN3O6/c1-11-18(19(23-30-11)14-7-2-3-8-15(14)21)20(27)22-16(10-17(25)26)12-5-4-6-13(9-12)24(28)29/h2-9,16H,10H2,1H3,(H,22,27)(H,25,26)
InChIKeyBWBYUVWNQFTRDU-UHFFFAOYSA-N
MW429.82 g/mol
LogP4.16
Rot. Bonds7

About 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 4056260) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
PubChem CID4056260
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClN3O6/c1-11-18(19(23-30-11)14-7-2-3-8-15(14)21)20(27)22-16(10-17(25)26)12-5-4-6-13(9-12)24(28)29/h2-9,16H,10H2,1H3,(H,22,27)(H,25,26)
InChIKeyBWBYUVWNQFTRDU-UHFFFAOYSA-N
XLogP4.16
TPSA135.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 54.16
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

(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7300595
3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 10873397
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
3-(2-chlorophenyl)-N-[(2S)-1-methoxypropan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 884674
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
(3R)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 95766310
(3R)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310726
(3S)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310727
3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 112764465
[2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-phenylethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5185075
3-(2-chlorophenyl)-N-[4-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methylphenyl]-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4521302

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 4056260) is 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is Cc1onc(-c2ccccc2Cl)c1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is BWBYUVWNQFTRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c1-11-18(19(23-30-11)14-7-2-3-8-15(14)21)20(27)22-16(10-17(25)26)12-5-4-6-13(9-12)24(28)29/h2-9,16H,10H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 429.82 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 4056260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).