3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid

C16H24N2O3 — CID 104903971

IUPAC3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
SMILESCC(C)C[C@@H](N)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-10(2)8-14(17)16(21)18-13-6-4-12(5-7-13)11(3)9-15(19)20/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,21)(H,19,20)/t11?,14-/m1/s1
InChIKeyPISCJICRNKYVQP-SBXXRYSUSA-N
MW292.38 g/mol
LogP2.58
Rot. Bonds7

About 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid

3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid (PubChem CID 104903971) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
PubChem CID104903971
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
SMILESCC(C)C[C@@H](N)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-10(2)8-14(17)16(21)18-13-6-4-12(5-7-13)11(3)9-15(19)20/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,21)(H,19,20)/t11?,14-/m1/s1
InChIKeyPISCJICRNKYVQP-SBXXRYSUSA-N
XLogP2.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
3-[4-(2-aminohexanoylamino)phenyl]butanoic acid
CID 104503078
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-phenylbenzamide
CID 119756457
2-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-methylpropanoic acid
CID 104903758
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
(2S)-2-amino-4-methyl-N-(4-propan-2-yloxyphenyl)pentanamide
CID 22691065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid (CID 104903971) is 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid is CC(C)C[C@@H](N)C(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid?
The InChIKey is PISCJICRNKYVQP-SBXXRYSUSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)8-14(17)16(21)18-13-6-4-12(5-7-13)11(3)9-15(19)20/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,21)(H,19,20)/t11?,14-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid?
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 104903971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).