(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid

C16H24N2O3 — CID 80555300

IUPAC(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)(C)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10(2)9-13(14(19)20)18-15(21)16(3,4)11-5-7-12(17)8-6-11/h5-8,10,13H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyPSQNLBUNVJIWBN-ZDUSSCGKSA-N
MW292.38 g/mol
LogP2.16
Rot. Bonds6

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

(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 80555300) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID80555300
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)(C)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10(2)9-13(14(19)20)18-15(21)16(3,4)11-5-7-12(17)8-6-11/h5-8,10,13H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyPSQNLBUNVJIWBN-ZDUSSCGKSA-N
XLogP2.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.16
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

(2R)-4-methyl-2-[[2-methyl-2-(4-methylphenyl)propanoyl]amino]pentanoic acid
CID 119363223
(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80751613
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 80555164
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
2-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)-2-methylpropanamide
CID 104828198
(2R)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 78991000
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid
CID 80555297
(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694411
2-(4-aminophenyl)-2-methyl-N-(4-methylhexan-2-yl)propanamide
CID 80556155
2-(4-aminophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
CID 80556063
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 78975690
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid (CID 80555300) is (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(C)(C)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is PSQNLBUNVJIWBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)9-13(14(19)20)18-15(21)16(3,4)11-5-7-12(17)8-6-11/h5-8,10,13H,9,17H2,1-4H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 80555300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).