(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid

C15H20N2O4 — CID 943801

IUPAC(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-4-9(2)13(14(19)20)17-15(21)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,4H2,1-3H3,(H,19,20)(H2,16,17,21)/t9-,13+/m1/s1
InChIKeyJJTOFVODUVMOLN-RNCFNFMXSA-N
MW292.34 g/mol
LogP2.51
Rot. Bonds6

About (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid

(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 943801) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID943801
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-4-9(2)13(14(19)20)17-15(21)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,4H2,1-3H3,(H,19,20)(H2,16,17,21)/t9-,13+/m1/s1
InChIKeyJJTOFVODUVMOLN-RNCFNFMXSA-N
XLogP2.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
1-(4-acetylphenyl)-3-(3-methylpentan-2-yl)urea
CID 61466395
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanamide
CID 103951096
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589293
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 943801) is (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is JJTOFVODUVMOLN-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-9(2)13(14(19)20)17-15(21)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,4H2,1-3H3,(H,19,20)(H2,16,17,21)/t9-,13+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid?
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 292.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 943801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).