(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

C13H18N2O4 — CID 107220612

IUPAC(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H18N2O4/c14-10(5-8-1-3-9(16)4-2-8)13(19)15-6-11(17)12(18)7-15/h1-4,10-12,16-18H,5-7,14H2/t10-,11-,12+/m0/s1
InChIKeyCZNHGRZJKSRICH-SDDRHHMPSA-N
MW266.30 g/mol
LogP-1.17
Rot. Bonds3

About (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 107220612) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID107220612
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H18N2O4/c14-10(5-8-1-3-9(16)4-2-8)13(19)15-6-11(17)12(18)7-15/h1-4,10-12,16-18H,5-7,14H2/t10-,11-,12+/m0/s1
InChIKeyCZNHGRZJKSRICH-SDDRHHMPSA-N
XLogP-1.17
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
(2R)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905205
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 104905308
(2S)-2-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 104958580
2-amino-1-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 114350702
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107222863
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 104905127
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 107220612) is (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is CZNHGRZJKSRICH-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-10(5-8-1-3-9(16)4-2-8)13(19)15-6-11(17)12(18)7-15/h1-4,10-12,16-18H,5-7,14H2/t10-,11-,12+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 266.30 g/mol, XLogP of -1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 107220612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).