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

C13H17ClN2O4 — CID 104965970

IUPAC(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(17)11(12(18)19)15-13(20)16(2)7-9-3-5-10(14)6-4-9/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19)/t8-,11+/m1/s1
InChIKeyAWEOQBCFHWOWJA-KCJUWKMLSA-N
MW300.74 g/mol
LogP1.32
Rot. Bonds5

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

(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 104965970) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID104965970
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(17)11(12(18)19)15-13(20)16(2)7-9-3-5-10(14)6-4-9/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19)/t8-,11+/m1/s1
InChIKeyAWEOQBCFHWOWJA-KCJUWKMLSA-N
XLogP1.32
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415188
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid
CID 62480772
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
N-[(4-chlorophenyl)methyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 112771116
2-acetamido-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 78768765
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179376
1-[(4-chlorophenyl)methyl]-1-methyl-3-[1-(oxolan-2-yl)ethyl]urea
CID 134006670

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid (CID 104965970) is (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is AWEOQBCFHWOWJA-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8(17)11(12(18)19)15-13(20)16(2)7-9-3-5-10(14)6-4-9/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).