2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid

C12H17NO2 — CID 81363547

IUPAC2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
SMILESCc1cccc([C@H](C)NC(C)C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-8-5-4-6-11(7-8)9(2)13-10(3)12(14)15/h4-7,9-10,13H,1-3H3,(H,14,15)/t9-,10?/m0/s1
InChIKeyWHVHOTJCQOWBLM-RGURZIINSA-N
MW207.27 g/mol
LogP2.12
Rot. Bonds4

About 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid

2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 81363547) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
PubChem CID81363547
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
SMILESCc1cccc([C@H](C)NC(C)C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-8-5-4-6-11(7-8)9(2)13-10(3)12(14)15/h4-7,9-10,13H,1-3H3,(H,14,15)/t9-,10?/m0/s1
InChIKeyWHVHOTJCQOWBLM-RGURZIINSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 81381272
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
N-tert-butyl-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanamide
CID 81361059
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
N-ethyl-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanamide
CID 81361243
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide
CID 81361574
1-(4-methylphenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 54863165
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid (CID 81363547) is 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid is Cc1cccc([C@H](C)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid?
The InChIKey is WHVHOTJCQOWBLM-RGURZIINSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-5-4-6-11(7-8)9(2)13-10(3)12(14)15/h4-7,9-10,13H,1-3H3,(H,14,15)/t9-,10?/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid?
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 81363547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).