(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid

C13H18N2O3 — CID 78975427

IUPAC(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7,14H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyFHWQAAFNVCSUAZ-LLVKDONJSA-N
MW250.30 g/mol
LogP1.50
Rot. Bonds5

About (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid

(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 78975427) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
PubChem CID78975427
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7,14H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyFHWQAAFNVCSUAZ-LLVKDONJSA-N
XLogP1.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
(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
(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 59813104
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid (CID 78975427) is (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is FHWQAAFNVCSUAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7,14H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid?
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 78975427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).