3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid

C19H18N2O4 — CID 99607682

IUPAC3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)[C@@H]2CC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C19H18N2O4/c22-18(23)11-8-13-6-9-15(10-7-13)20-19(24)17-12-16(21-25-17)14-4-2-1-3-5-14/h1-7,9-10,17H,8,11-12H2,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyMGZCQCPRPWPWNR-KRWDZBQOSA-N
MW338.36 g/mol
LogP2.84
Rot. Bonds6

About 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid

3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid (PubChem CID 99607682) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid
PubChem CID99607682
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)[C@@H]2CC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C19H18N2O4/c22-18(23)11-8-13-6-9-15(10-7-13)20-19(24)17-12-16(21-25-17)14-4-2-1-3-5-14/h1-7,9-10,17H,8,11-12H2,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyMGZCQCPRPWPWNR-KRWDZBQOSA-N
XLogP2.84
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
N-(4-benzylphenyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510700
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55668689
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55668860
N-cyclopentyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46489182
methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate
CID 55670977
(5S)-N-[4-[(2-chlorophenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194046
N-[4-[hydroxy(diphenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510682
(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194040
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55671021
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
(5S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503549

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid (CID 99607682) is 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)[C@@H]2CC(c3ccccc3)=NO2)cc1.
What is the InChIKey of 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is MGZCQCPRPWPWNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-18(23)11-8-13-6-9-15(10-7-13)20-19(24)17-12-16(21-25-17)14-4-2-1-3-5-14/h1-7,9-10,17H,8,11-12H2,(H,20,24)(H,22,23)/t17-/m0/s1.
What are the key properties of 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid?
3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 99607682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).