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

C12H17NO3 — CID 94212365

IUPAC(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1cccc([C@H](C)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-8(13-9(2)12(14)15)10-5-4-6-11(7-10)16-3/h4-9,13H,1-3H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyLSUOBAXKFNQWLJ-IUCAKERBSA-N
MW223.27 g/mol
LogP1.82
Rot. Bonds5

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

(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 94212365) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
PubChem CID94212365
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1cccc([C@H](C)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-8(13-9(2)12(14)15)10-5-4-6-11(7-10)16-3/h4-9,13H,1-3H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyLSUOBAXKFNQWLJ-IUCAKERBSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[1-(3-methoxyphenyl)ethylamino]propanamide
CID 115588995
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
2-cyclopropyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 103258095
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-N-(3-methylbutyl)propanamide
CID 81353670
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 81381272
(3R)-3-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-1-ol
CID 111755727
5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103258057
2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81354077
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
4-[1-[1-(3-methoxyphenyl)ethylamino]ethyl]phenol
CID 60944294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid (CID 94212365) is (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid is COc1cccc([C@H](C)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is LSUOBAXKFNQWLJ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(13-9(2)12(14)15)10-5-4-6-11(7-10)16-3/h4-9,13H,1-3H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid?
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 94212365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).