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

C13H17N3O5 — CID 107825806

IUPAC(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)N[C@H](CCO)C(=O)O)c1
InChIInChI=1S/C13H17N3O5/c1-8(18)14-9-3-2-4-10(7-9)15-13(21)16-11(5-6-17)12(19)20/h2-4,7,11,17H,5-6H2,1H3,(H,14,18)(H,19,20)(H2,15,16,21)/t11-/m1/s1
InChIKeyPJONCVHIPOPREA-LLVKDONJSA-N
MW295.30 g/mol
LogP0.60
Rot. Bonds6

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

(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107825806) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107825806
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)N[C@H](CCO)C(=O)O)c1
InChIInChI=1S/C13H17N3O5/c1-8(18)14-9-3-2-4-10(7-9)15-13(21)16-11(5-6-17)12(19)20/h2-4,7,11,17H,5-6H2,1H3,(H,14,18)(H,19,20)(H2,15,16,21)/t11-/m1/s1
InChIKeyPJONCVHIPOPREA-LLVKDONJSA-N
XLogP0.60
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
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

(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 107825750
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821893
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822994
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107792067
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829616

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107825806) is (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid is CC(=O)Nc1cccc(NC(=O)N[C@H](CCO)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is PJONCVHIPOPREA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(18)14-9-3-2-4-10(7-9)15-13(21)16-11(5-6-17)12(19)20/h2-4,7,11,17H,5-6H2,1H3,(H,14,18)(H,19,20)(H2,15,16,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.60, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107825806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).