2-methyl-3-(4-phenylbutylamino)propanoic acid

C14H21NO2 — CID 174412747

IUPAC2-methyl-3-(4-phenylbutylamino)propanoic acid
SMILESCC(CNCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO2/c1-12(14(16)17)11-15-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3,(H,16,17)
InChIKeyCVBKQIPRAKRQIX-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.32
Rot. Bonds8

About 2-methyl-3-(4-phenylbutylamino)propanoic acid

2-methyl-3-(4-phenylbutylamino)propanoic acid (PubChem CID 174412747) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methyl-3-(4-phenylbutylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-phenylbutylamino)propanoic acid
PubChem CID174412747
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-methyl-3-(4-phenylbutylamino)propanoic acid
SMILESCC(CNCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO2/c1-12(14(16)17)11-15-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3,(H,16,17)
InChIKeyCVBKQIPRAKRQIX-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.32
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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Related Compounds

2-methyl-N-(4-phenylbutyl)butan-1-amine
CID 115887248
3-(6-phenylhexylamino)-2-sulfopropanoic acid
CID 88762885
2,3,3-trimethyl-N-(4-phenylbutyl)butan-1-amine
CID 114333508
(2S)-2-(5-phenylpentylamino)propanoic acid
CID 70498389
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
2-chloro-N-(3-phenylpropyl)propan-1-amine
CID 65024000
2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
3-methoxy-2-methyl-N-(4-phenylbutyl)propan-1-amine
CID 114333309
1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol
CID 114093415
3-(6-phenylhexylamino)propanoic acid
CID 19811158
2-methyl-4-phenylbutanoic acid
CID 66896591
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-phenylbutylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(4-phenylbutylamino)propanoic acid (CID 174412747) is 2-methyl-3-(4-phenylbutylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-phenylbutylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-phenylbutylamino)propanoic acid is CC(CNCCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-phenylbutylamino)propanoic acid?
The InChIKey is CVBKQIPRAKRQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-12(14(16)17)11-15-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(4-phenylbutylamino)propanoic acid?
2-methyl-3-(4-phenylbutylamino)propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-phenylbutylamino)propanoic acid is sourced from PubChem (CID 174412747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).