(3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid

C12H16ClNO3 — CID 144557150

IUPAC(3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid
SMILESCOCCc1cc(Cl)cc([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C12H16ClNO3/c1-17-3-2-8-4-9(6-10(13)5-8)11(14)7-12(15)16/h4-6,11H,2-3,7,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeySSNXAPZMCWDHKZ-NSHDSACASA-N
MW257.72 g/mol
LogP2.00
Rot. Bonds6

About (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid

(3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid (PubChem CID 144557150) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid
PubChem CID144557150
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid
SMILESCOCCc1cc(Cl)cc([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C12H16ClNO3/c1-17-3-2-8-4-9(6-10(13)5-8)11(14)7-12(15)16/h4-6,11H,2-3,7,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeySSNXAPZMCWDHKZ-NSHDSACASA-N
XLogP2.00
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
CID 122714136
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915
3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 117408979
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
1-(3,5-dichlorophenyl)-2-methoxyethanamine
CID 112693325
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
3-amino-3-(5-chloro-3-pyridinyl)propanoic acid
CID 84669672
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid (CID 144557150) is (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid is COCCc1cc(Cl)cc([C@@H](N)CC(=O)O)c1.
What is the InChIKey of (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid?
The InChIKey is SSNXAPZMCWDHKZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-17-3-2-8-4-9(6-10(13)5-8)11(14)7-12(15)16/h4-6,11H,2-3,7,14H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid?
(3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 144557150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).