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

C15H21N3O4 — CID 4909714

IUPAC2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H21N3O4/c1-9(2)7-13(14(20)21)18-15(22)17-12-6-4-5-11(8-12)16-10(3)19/h4-6,8-9,13H,7H2,1-3H3,(H,16,19)(H,20,21)(H2,17,18,22)
InChIKeyYZMMMKBGBUMZAI-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.27
Rot. Bonds6

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

2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 4909714) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID4909714
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H21N3O4/c1-9(2)7-13(14(20)21)18-15(22)17-12-6-4-5-11(8-12)16-10(3)19/h4-6,8-9,13H,7H2,1-3H3,(H,16,19)(H,20,21)(H2,17,18,22)
InChIKeyYZMMMKBGBUMZAI-UHFFFAOYSA-N
XLogP2.27
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-ethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976235
2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 108865131
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 61187819
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid (CID 4909714) is 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid is CC(=O)Nc1cccc(NC(=O)NC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is YZMMMKBGBUMZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9(2)7-13(14(20)21)18-15(22)17-12-6-4-5-11(8-12)16-10(3)19/h4-6,8-9,13H,7H2,1-3H3,(H,16,19)(H,20,21)(H2,17,18,22).
What are the key properties of 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid?
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 4909714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).