(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid

C15H19NO4 — CID 119361717

IUPAC(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
SMILESCC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-9(2)8-13(15(19)20)16-14(18)12-6-4-11(5-7-12)10(3)17/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyNGZOTOBQUKUMBF-ZDUSSCGKSA-N
MW277.32 g/mol
LogP2.12
Rot. Bonds6

About (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid (PubChem CID 119361717) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
PubChem CID119361717
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
SMILESCC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-9(2)8-13(15(19)20)16-14(18)12-6-4-11(5-7-12)10(3)17/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyNGZOTOBQUKUMBF-ZDUSSCGKSA-N
XLogP2.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2R)-2-[[5-(4-acetylphenyl)furan-2-carbonyl]amino]-4-methylpentanoic acid
CID 119363534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid (CID 119361717) is (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid is CC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is NGZOTOBQUKUMBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(2)8-13(15(19)20)16-14(18)12-6-4-11(5-7-12)10(3)17/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).