4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid

C17H25NO3 — CID 11346846

IUPAC4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)18-10-4-5-16(19)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyDZMKTRYENSXUMY-CYBMUJFWSA-N
MW291.39 g/mol
LogP2.97
Rot. Bonds8

About 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid

4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid (PubChem CID 11346846) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid
PubChem CID11346846
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)18-10-4-5-16(19)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyDZMKTRYENSXUMY-CYBMUJFWSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid (CID 11346846) is 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid is CC(C)Cc1ccc([C@@H](C)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid?
The InChIKey is DZMKTRYENSXUMY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)18-10-4-5-16(19)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1.
What are the key properties of 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid?
4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid is sourced from PubChem (CID 11346846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).