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

C16H15ClN2O4 — CID 97184877

IUPAC(3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(C2CC2)on1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O4/c17-11-5-3-9(4-6-11)12(8-15(20)21)18-16(22)13-7-14(23-19-13)10-1-2-10/h3-7,10,12H,1-2,8H2,(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyKJQNZDCSBCZSQL-LBPRGKRZSA-N
MW334.76 g/mol
LogP3.15
Rot. Bonds6

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

(3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid (PubChem CID 97184877) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
PubChem CID97184877
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(C2CC2)on1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O4/c17-11-5-3-9(4-6-11)12(8-15(20)21)18-16(22)13-7-14(23-19-13)10-1-2-10/h3-7,10,12H,1-2,8H2,(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyKJQNZDCSBCZSQL-LBPRGKRZSA-N
XLogP3.15
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130187969
N-[(S)-(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 97157679
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 166241795
2-(4-bromophenyl)-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 119197846
2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 43469491
N-butan-2-yl-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 6621450
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
5-cyclopropyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide
CID 79252020
5-cyclopropyl-N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-1,2-oxazole-3-carboxamide
CID 96997695
(3S)-3-(4-chlorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 120531564
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
N-(2-chloroprop-2-enyl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 115636972

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid (CID 97184877) is (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(C2CC2)on1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The InChIKey is KJQNZDCSBCZSQL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c17-11-5-3-9(4-6-11)12(8-15(20)21)18-16(22)13-7-14(23-19-13)10-1-2-10/h3-7,10,12H,1-2,8H2,(H,18,22)(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid has a molecular weight of 334.76 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 97184877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).