3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid

C11H14ClNO2 — CID 81352269

IUPAC3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
SMILESC[C@H](NCCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyVFEFQQMHSJKSQO-QMMMGPOBSA-N
MW227.69 g/mol
LogP2.47
Rot. Bonds5

About 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid

3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid (PubChem CID 81352269) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
PubChem CID81352269
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
SMILESC[C@H](NCCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyVFEFQQMHSJKSQO-QMMMGPOBSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-phenylethylamino)propanoic acid
CID 2826777
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
3-[[carboxy-(4-chlorophenyl)methyl]amino]propanoic acid
CID 82344898
3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
CID 139017053
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
3-[1-(4-chlorophenyl)ethylamino]-N'-hydroxypropanimidamide
CID 77031281
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593
3-(1-naphthalen-2-ylethylamino)propanoic acid
CID 43087222

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid (CID 81352269) is 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid is C[C@H](NCCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid?
The InChIKey is VFEFQQMHSJKSQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid?
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 81352269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).