3-[[(1S)-1-phenylethyl]amino]butanoic acid

C12H17NO2 — CID 63868252

IUPAC3-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESCC(CC(=O)O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-9(8-12(14)15)13-10(2)11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyHMITUJGNRCASQV-AXDSSHIGSA-N
MW207.27 g/mol
LogP2.20
Rot. Bonds5

About 3-[[(1S)-1-phenylethyl]amino]butanoic acid

3-[[(1S)-1-phenylethyl]amino]butanoic acid (PubChem CID 63868252) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-[[(1S)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-phenylethyl]amino]butanoic acid
PubChem CID63868252
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESCC(CC(=O)O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-9(8-12(14)15)13-10(2)11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyHMITUJGNRCASQV-AXDSSHIGSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

(3R)-3-(benzhydrylamino)butanoic acid
CID 69229544
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
CID 67829395
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
CID 81383676
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
CID 55036497
(E)-3-(1-phenylethylamino)hex-4-enoic acid
CID 70277932
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
N-pentan-2-yl-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 78948251
5-methyl-N-[(1R)-1-phenylethyl]hexan-2-amine
CID 81350765
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 3-[[(1S)-1-phenylethyl]amino]butanoic acid (CID 63868252) is 3-[[(1S)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(1S)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 3-[[(1S)-1-phenylethyl]amino]butanoic acid is CC(CC(=O)O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 3-[[(1S)-1-phenylethyl]amino]butanoic acid?
The InChIKey is HMITUJGNRCASQV-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(8-12(14)15)13-10(2)11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15)/t9?,10-/m0/s1.
What are the key properties of 3-[[(1S)-1-phenylethyl]amino]butanoic acid?
3-[[(1S)-1-phenylethyl]amino]butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 63868252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).