2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid

C13H17ClN2O4 — CID 61417460

IUPAC2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(5-6-17)12(18)19/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,20)(H,18,19)
InChIKeySTEGPVMONFSMBF-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.32
Rot. Bonds6

About 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid

2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 61417460) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID61417460
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(5-6-17)12(18)19/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,20)(H,18,19)
InChIKeySTEGPVMONFSMBF-UHFFFAOYSA-N
XLogP1.32
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826611
(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826598
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61417413
(2R)-4-hydroxy-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 107826201
(2R)-2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826606
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822996
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid
CID 62480772
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid (CID 61417460) is 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid is CN(Cc1cccc(Cl)c1)C(=O)NC(CCO)C(=O)O.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is STEGPVMONFSMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(5-6-17)12(18)19/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61417460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).