2-amino-3-(4-heptylphenyl)propanoic acid

C16H25NO2 — CID 170879327

IUPAC2-amino-3-(4-heptylphenyl)propanoic acid
SMILESCCCCCCCc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-2-3-4-5-6-7-13-8-10-14(11-9-13)12-15(17)16(18)19/h8-11,15H,2-7,12,17H2,1H3,(H,18,19)
InChIKeyUHUGEMNAQMVTCI-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.15
Rot. Bonds9

About 2-amino-3-(4-heptylphenyl)propanoic acid

2-amino-3-(4-heptylphenyl)propanoic acid (PubChem CID 170879327) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-amino-3-(4-heptylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-heptylphenyl)propanoic acid
PubChem CID170879327
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-amino-3-(4-heptylphenyl)propanoic acid
SMILESCCCCCCCc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-2-3-4-5-6-7-13-8-10-14(11-9-13)12-15(17)16(18)19/h8-11,15H,2-7,12,17H2,1H3,(H,18,19)
InChIKeyUHUGEMNAQMVTCI-UHFFFAOYSA-N
XLogP3.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.15
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

6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
CID 122466735
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid
CID 166744676
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
CID 59658427
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-heptylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-heptylphenyl)propanoic acid (CID 170879327) is 2-amino-3-(4-heptylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-heptylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-heptylphenyl)propanoic acid is CCCCCCCc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-(4-heptylphenyl)propanoic acid?
The InChIKey is UHUGEMNAQMVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-3-4-5-6-7-13-8-10-14(11-9-13)12-15(17)16(18)19/h8-11,15H,2-7,12,17H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-(4-heptylphenyl)propanoic acid?
2-amino-3-(4-heptylphenyl)propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-heptylphenyl)propanoic acid is sourced from PubChem (CID 170879327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).