(3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate

C9H11NO4 — CID 9152249

IUPAC(3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate
SMILES[NH3+][C@@H](CC(=O)[O-])c1ccc(O)cc1O
InChIInChI=1S/C9H11NO4/c10-7(4-9(13)14)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m0/s1
InChIKeySLASMFLPYYVGRW-ZETCQYMHSA-N
MW197.19 g/mol
LogP-1.48
Rot. Bonds3

About (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate

(3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate (PubChem CID 9152249) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate
PubChem CID9152249
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate
SMILES[NH3+][C@@H](CC(=O)[O-])c1ccc(O)cc1O
InChIInChI=1S/C9H11NO4/c10-7(4-9(13)14)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m0/s1
InChIKeySLASMFLPYYVGRW-ZETCQYMHSA-N
XLogP-1.48
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-azaniumyl-3-(2,4-difluorophenyl)propanoate
CID 7015501
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 25418563
4-[1-(2,4-dihydroxyphenyl)-2-hydroxyethyl]benzene-1,3-diol
CID 144664585
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
(3S)-3-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 42553560
4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol
CID 23187827
(3S)-3-azaniumyl-3-(3,5-difluorophenyl)propanoate
CID 7084789
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
(3R)-3-azaniumyl-3-(furan-2-yl)propanoate
CID 7145288
4-[3,5-bis(2,4-dihydroxyphenyl)pentyl]benzene-1,3-diol
CID 150895447

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate?
The IUPAC name of (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate (CID 9152249) is (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate?
The canonical SMILES for (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate is [NH3+][C@@H](CC(=O)[O-])c1ccc(O)cc1O.
What is the InChIKey of (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate?
The InChIKey is SLASMFLPYYVGRW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO4/c10-7(4-9(13)14)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate?
(3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate has a molecular weight of 197.19 g/mol, XLogP of -1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-3-(2,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 9152249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).