5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid

C15H22N2O3 — CID 115867289

IUPAC5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)CC(N)c1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(15(19)20)6-5-9-17-14(18)10-13(16)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyRZOZDVUHIQITFN-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.69
Rot. Bonds8

About 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid

5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid (PubChem CID 115867289) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid
PubChem CID115867289
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)CC(N)c1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(15(19)20)6-5-9-17-14(18)10-13(16)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyRZOZDVUHIQITFN-UHFFFAOYSA-N
XLogP1.69
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylpentanoic acid
CID 103870672
4-[(3-amino-3-phenylpropanoyl)amino]butanamide
CID 60865046
3-amino-N-(5,5-dimethylhexyl)-3-phenylpropanamide
CID 119951271
3-amino-N-[3-(2-methoxyethoxy)propyl]-3-phenylpropanamide
CID 61275597
3-amino-N-[4-(diethylamino)butyl]-3-phenylpropanamide
CID 119953159
3-amino-N-(5,5-dimethylhexyl)-3-phenylpropanamide;hydrochloride
CID 119951270
3-amino-N-[3-(methanesulfonamido)propyl]-3-phenylpropanamide
CID 103823697
3-amino-N-[3-oxo-3-(propan-2-ylamino)propyl]-3-phenylpropanamide
CID 115748650
3-amino-N-(3-anilinopropyl)-3-phenylpropanamide;dihydrochloride
CID 119953482
3-amino-N-[2-[di(propan-2-yl)amino]ethyl]-3-phenylpropanamide
CID 24694165
methyl 3-[(3-amino-3-phenylpropanoyl)amino]-2-methylpropanoate
CID 119951074
3-amino-3-phenyl-N-(2-phenylpropyl)propanamide
CID 61253056

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid (CID 115867289) is 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)CC(N)c1ccccc1)C(=O)O.
What is the InChIKey of 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid?
The InChIKey is RZOZDVUHIQITFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(15(19)20)6-5-9-17-14(18)10-13(16)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid?
5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 115867289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).