(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid

C9H10ClNO4 — CID 90880382

IUPAC(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C9H10ClNO4/c10-5-1-4(2-7(12)9(5)15)6(11)3-8(13)14/h1-2,6,12,15H,3,11H2,(H,13,14)/t6-/m0/s1
InChIKeyMMWXVUIWHNPSOC-LURJTMIESA-N
MW231.63 g/mol
LogP1.23
Rot. Bonds3

About (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid

(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid (PubChem CID 90880382) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
PubChem CID90880382
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C9H10ClNO4/c10-5-1-4(2-7(12)9(5)15)6(11)3-8(13)14/h1-2,6,12,15H,3,11H2,(H,13,14)/t6-/m0/s1
InChIKeyMMWXVUIWHNPSOC-LURJTMIESA-N
XLogP1.23
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 117408979
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
2,6-dichloro-4-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171224788
4-[(1R)-1-amino-2-fluoroethyl]-2,6-dichlorophenol;hydrochloride
CID 171224787
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid (CID 90880382) is (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid is N[C@@H](CC(=O)O)c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid?
The InChIKey is MMWXVUIWHNPSOC-LURJTMIESA-N. The full InChI is InChI=1S/C9H10ClNO4/c10-5-1-4(2-7(12)9(5)15)6(11)3-8(13)14/h1-2,6,12,15H,3,11H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid?
(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid has a molecular weight of 231.63 g/mol, XLogP of 1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 90880382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).