4-[[(1S)-1-phenylethyl]amino]butanoic acid

C12H17NO2 — CID 63866910

IUPAC4-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESC[C@H](NCCCC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-10(11-6-3-2-4-7-11)13-9-5-8-12(14)15/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyGETSHRLZGBWSHB-JTQLQIEISA-N
MW207.27 g/mol
LogP2.20
Rot. Bonds6

About 4-[[(1S)-1-phenylethyl]amino]butanoic acid

4-[[(1S)-1-phenylethyl]amino]butanoic acid (PubChem CID 63866910) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[[(1S)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-phenylethyl]amino]butanoic acid
PubChem CID63866910
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESC[C@H](NCCCC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-10(11-6-3-2-4-7-11)13-9-5-8-12(14)15/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyGETSHRLZGBWSHB-JTQLQIEISA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.20
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

3-(1-phenylethylamino)propanoic acid
CID 2826777
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
N,N-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanamide
CID 63868541
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid
CID 82312226
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387383
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730
6-[[(1S)-1-pyridin-3-ylethyl]amino]hexanoic acid
CID 81405026

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 4-[[(1S)-1-phenylethyl]amino]butanoic acid (CID 63866910) is 4-[[(1S)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1S)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1S)-1-phenylethyl]amino]butanoic acid is C[C@H](NCCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-phenylethyl]amino]butanoic acid?
The InChIKey is GETSHRLZGBWSHB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO2/c1-10(11-6-3-2-4-7-11)13-9-5-8-12(14)15/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-phenylethyl]amino]butanoic acid?
4-[[(1S)-1-phenylethyl]amino]butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 63866910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).