(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid

C10H12ClNO3 — CID 57319937

IUPAC(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)ccc1Cl
InChIInChI=1S/C10H12ClNO3/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8H,4,12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyDVSYRLUHXAYEMH-QMMMGPOBSA-N
MW229.66 g/mol
LogP1.30
Rot. Bonds4

About (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid

(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid (PubChem CID 57319937) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
PubChem CID57319937
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)ccc1Cl
InChIInChI=1S/C10H12ClNO3/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8H,4,12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyDVSYRLUHXAYEMH-QMMMGPOBSA-N
XLogP1.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-chloro-3-(6-methoxynaphthalen-2-yl)oxyphenyl]propanoic acid
CID 10215748
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
CID 91873500
2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one
CID 107623239
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid
CID 170879351
2-amino-3-[4-(cyclopropylmethoxy)-3-methoxyphenyl]propanoic acid
CID 117417115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid (CID 57319937) is (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid is COc1cc(C[C@H](N)C(=O)O)ccc1Cl.
What is the InChIKey of (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid?
The InChIKey is DVSYRLUHXAYEMH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8H,4,12H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid?
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid has a molecular weight of 229.66 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 57319937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).