2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid

C11H13ClN2O4 — CID 62533963

IUPAC2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NCc1cccc(Cl)c1)NC(CO)C(=O)O
InChIInChI=1S/C11H13ClN2O4/c12-8-3-1-2-7(4-8)5-13-11(18)14-9(6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)
InChIKeyQVQJDGLYDJWBIY-UHFFFAOYSA-N
MW272.69 g/mol
LogP0.58
Rot. Bonds5

About 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid

2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 62533963) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID62533963
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NCc1cccc(Cl)c1)NC(CO)C(=O)O
InChIInChI=1S/C11H13ClN2O4/c12-8-3-1-2-7(4-8)5-13-11(18)14-9(6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)
InChIKeyQVQJDGLYDJWBIY-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 80756236
1-[(3-chlorophenyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 110307002
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
(2S)-2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 23793307
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 4135322
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 61381103
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (CID 62533963) is 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is O=C(NCc1cccc(Cl)c1)NC(CO)C(=O)O.
What is the InChIKey of 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is QVQJDGLYDJWBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c12-8-3-1-2-7(4-8)5-13-11(18)14-9(6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 272.69 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 62533963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).