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

C16H24N2O3 — CID 104984300

IUPAC4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-16(2,11-10-14(19)20)18-15(21)13(17)9-8-12-6-4-3-5-7-12/h3-7,13H,8-11,17H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyJVBHJFPAEGOQJJ-ZDUSSCGKSA-N
MW292.38 g/mol
LogP1.71
Rot. Bonds8

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

4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 104984300) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID104984300
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-16(2,11-10-14(19)20)18-15(21)13(17)9-8-12-6-4-3-5-7-12/h3-7,13H,8-11,17H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyJVBHJFPAEGOQJJ-ZDUSSCGKSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-N-(4-hydroxy-2-methylbutan-2-yl)-4-phenylbutanamide
CID 104984857
2-amino-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115734086
(2R)-2-amino-N-(2-methyl-4-phenylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104909056
(2S)-2-amino-4-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 103832792
(2S)-2-amino-3-methyl-N-(2-methyl-4-phenylbutan-2-yl)butanamide
CID 104863039
(2S)-2-amino-N-(3-hydroxy-2-methylbutan-2-yl)-4-phenylbutanamide
CID 104984859
methyl 2-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 114926078
2-amino-3-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115753423
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 62049630
4-methyl-4-[[2-(2-phenylethoxy)acetyl]amino]pentanoic acid
CID 119204238
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid (CID 104984300) is 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JVBHJFPAEGOQJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,11-10-14(19)20)18-15(21)13(17)9-8-12-6-4-3-5-7-12/h3-7,13H,8-11,17H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 104984300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).