(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid

C16H24N2O3 — CID 104502398

IUPAC(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(C)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10(2)8-14(16(20)21)18-15(19)9-11(3)12-4-6-13(17)7-5-12/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,19)(H,20,21)/t11?,14-/m0/s1
InChIKeyZIEIVNOJNKKFRI-IAXJKZSUSA-N
MW292.38 g/mol
LogP2.38
Rot. Bonds7

About (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid

(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid (PubChem CID 104502398) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
PubChem CID104502398
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(C)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10(2)8-14(16(20)21)18-15(19)9-11(3)12-4-6-13(17)7-5-12/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,19)(H,20,21)/t11?,14-/m0/s1
InChIKeyZIEIVNOJNKKFRI-IAXJKZSUSA-N
XLogP2.38
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 ≤ 52.38
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-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
CID 104502707
methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
CID 60584177
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid
CID 80555300
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119188374
3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
CID 114161325
(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119363670

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid (CID 104502398) is (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CC(C)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid?
The InChIKey is ZIEIVNOJNKKFRI-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)8-14(16(20)21)18-15(19)9-11(3)12-4-6-13(17)7-5-12/h4-7,10-11,14H,8-9,17H2,1-3H3,(H,18,19)(H,20,21)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 104502398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).