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

C9H11NO4 — CID 55273061

IUPAC(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(O)cc(O)c1
InChIInChI=1S/C9H11NO4/c10-8(4-9(13)14)5-1-6(11)3-7(12)2-5/h1-3,8,11-12H,4,10H2,(H,13,14)/t8-/m0/s1
InChIKeyUKWNZNCAYHCDMS-QMMMGPOBSA-N
MW197.19 g/mol
LogP0.57
Rot. Bonds3

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

(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid (PubChem CID 55273061) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
PubChem CID55273061
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(O)cc(O)c1
InChIInChI=1S/C9H11NO4/c10-8(4-9(13)14)5-1-6(11)3-7(12)2-5/h1-3,8,11-12H,4,10H2,(H,13,14)/t8-/m0/s1
InChIKeyUKWNZNCAYHCDMS-QMMMGPOBSA-N
XLogP0.57
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
CID 90880382
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
CID 130744383
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
(3S)-3-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 131052105
(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
CID 130177193
3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 84790187
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid (CID 55273061) is (3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid is N[C@@H](CC(=O)O)c1cc(O)cc(O)c1.
What is the InChIKey of (3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid?
The InChIKey is UKWNZNCAYHCDMS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO4/c10-8(4-9(13)14)5-1-6(11)3-7(12)2-5/h1-3,8,11-12H,4,10H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid?
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.57, 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-(3,5-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 55273061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).