2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid

C13H17N3O5 — CID 61181993

IUPAC2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C13H17N3O5/c1-7(17)11(12(19)20)16-13(21)15-10-5-3-9(4-6-10)14-8(2)18/h3-7,11,17H,1-2H3,(H,14,18)(H,19,20)(H2,15,16,21)
InChIKeyOXFAPODLYJDGAW-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.60
Rot. Bonds5

About 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid

2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 61181993) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID61181993
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C13H17N3O5/c1-7(17)11(12(19)20)16-13(21)15-10-5-3-9(4-6-10)14-8(2)18/h3-7,11,17H,1-2H3,(H,14,18)(H,19,20)(H2,15,16,21)
InChIKeyOXFAPODLYJDGAW-UHFFFAOYSA-N
XLogP0.60
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
2-[(4-ethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61189704
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 61183883
(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 104965833
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107812019
3-hydroxy-2-(quinolin-6-ylcarbamoylamino)butanoic acid
CID 62636014
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 61181993) is 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid is CC(=O)Nc1ccc(NC(=O)NC(C(=O)O)C(C)O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is OXFAPODLYJDGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-7(17)11(12(19)20)16-13(21)15-10-5-3-9(4-6-10)14-8(2)18/h3-7,11,17H,1-2H3,(H,14,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid?
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 61181993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).