(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid

C11H13ClN2O4 — CID 114006714

IUPAC(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)Nc1ccccc1Cl
InChIInChI=1S/C11H13ClN2O4/c12-7-3-1-2-4-8(7)14-11(18)13-6-5-9(15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyPKYJJRQEJQAZOC-VIFPVBQESA-N
MW272.69 g/mol
LogP1.30
Rot. Bonds5

About (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 114006714) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID114006714
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)Nc1ccccc1Cl
InChIInChI=1S/C11H13ClN2O4/c12-7-3-1-2-4-8(7)14-11(18)13-6-5-9(15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyPKYJJRQEJQAZOC-VIFPVBQESA-N
XLogP1.30
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-(naphthalen-1-ylcarbamoylamino)butanoic acid
CID 107835055
(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 107835137
4-[(2-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840119
1-(2-chlorophenyl)-3-[(3S)-5-hydroxy-3-phenylpentyl]urea
CID 99872943
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
(2S)-2-hydroxy-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]butanoic acid
CID 107841438
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
N-[2-[(2-chlorophenyl)carbamoylamino]ethyl]acetamide
CID 47103341
1-(2-chlorophenyl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981751
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288
(2S)-2-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 107837911

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 114006714) is (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid is O=C(NCC[C@H](O)C(=O)O)Nc1ccccc1Cl.
What is the InChIKey of (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is PKYJJRQEJQAZOC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClN2O4/c12-7-3-1-2-4-8(7)14-11(18)13-6-5-9(15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 272.69 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).