(2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid

C13H12ClN3O4 — CID 107316096

IUPAC(2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
SMILESO=C(NCc1ccon1)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O4/c14-10-4-2-1-3-9(10)11(12(18)19)16-13(20)15-7-8-5-6-21-17-8/h1-6,11H,7H2,(H,18,19)(H2,15,16,20)/t11-/m1/s1
InChIKeyBJIOUJNCMWBQSW-LLVKDONJSA-N
MW309.71 g/mol
LogP1.95
Rot. Bonds5

About (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid

(2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid (PubChem CID 107316096) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
PubChem CID107316096
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name(2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
SMILESO=C(NCc1ccon1)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O4/c14-10-4-2-1-3-9(10)11(12(18)19)16-13(20)15-7-8-5-6-21-17-8/h1-6,11H,7H2,(H,18,19)(H2,15,16,20)/t11-/m1/s1
InChIKeyBJIOUJNCMWBQSW-LLVKDONJSA-N
XLogP1.95
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
CID 107316081
(2R)-2-(2-chlorophenyl)-2-(2,2,2-trifluoroethylcarbamoylamino)acetic acid
CID 107314887
2-(1-methylpyrazol-4-yl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
CID 115289382
(2R)-2-(2-chlorophenyl)-2-(2-cyclopropylethylcarbamoylamino)acetic acid
CID 107316086
(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid
CID 107316149
(2R)-2-(2-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 107314790
2-amino-3-chloro-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 113331820
(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid
CID 107316037
1-amino-3-(1,2-oxazol-3-ylmethyl)urea
CID 81177768
1-(2-hydroxy-3-phenylpropyl)-3-(1,2-oxazol-3-ylmethyl)urea
CID 111603989
(2R)-2-(2-chlorophenyl)-2-(2-methylpentan-3-ylcarbamoylamino)acetic acid
CID 107316027
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 81177239

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid (CID 107316096) is (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid is O=C(NCc1ccon1)N[C@@H](C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid?
The InChIKey is BJIOUJNCMWBQSW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c14-10-4-2-1-3-9(10)11(12(18)19)16-13(20)15-7-8-5-6-21-17-8/h1-6,11H,7H2,(H,18,19)(H2,15,16,20)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid?
(2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid has a molecular weight of 309.71 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid is sourced from PubChem (CID 107316096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).