(2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid

C12H11ClN2O4 — CID 11818398

IUPAC(2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1c(-c2ccc(Cl)cc2)[nH]oc1=O)C(=O)O
InChIInChI=1S/C12H11ClN2O4/c13-7-3-1-6(2-4-7)10-8(12(18)19-15-10)5-9(14)11(16)17/h1-4,9,15H,5,14H2,(H,16,17)/t9-/m0/s1
InChIKeyOXDCBRFKCIAQKP-VIFPVBQESA-N
MW282.68 g/mol
LogP1.24
Rot. Bonds4

About (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid

(2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid (PubChem CID 11818398) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid
PubChem CID11818398
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name(2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1c(-c2ccc(Cl)cc2)[nH]oc1=O)C(=O)O
InChIInChI=1S/C12H11ClN2O4/c13-7-3-1-6(2-4-7)10-8(12(18)19-15-10)5-9(14)11(16)17/h1-4,9,15H,5,14H2,(H,16,17)/t9-/m0/s1
InChIKeyOXDCBRFKCIAQKP-VIFPVBQESA-N
XLogP1.24
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
2-amino-3-[3-(4-chlorophenyl)phenyl]propanoic acid
CID 170879584
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride
CID 172652677
2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate
CID 53393722
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid (CID 11818398) is (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid is N[C@@H](Cc1c(-c2ccc(Cl)cc2)[nH]oc1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid?
The InChIKey is OXDCBRFKCIAQKP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11ClN2O4/c13-7-3-1-6(2-4-7)10-8(12(18)19-15-10)5-9(14)11(16)17/h1-4,9,15H,5,14H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid?
(2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid has a molecular weight of 282.68 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 11818398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).