methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate

C11H13NO5 — CID 70462401

IUPACmethyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](N)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO5/c1-15-11(14)9(12)10(13)6-2-3-7-8(4-6)17-5-16-7/h2-4,9-10,13H,5,12H2,1H3/t9-,10?/m0/s1
InChIKeyKOJZVFSYXKKGAM-RGURZIINSA-N
MW239.23 g/mol
LogP-0.05
Rot. Bonds3

About methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate

methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate (PubChem CID 70462401) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
PubChem CID70462401
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namemethyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](N)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO5/c1-15-11(14)9(12)10(13)6-2-3-7-8(4-6)17-5-16-7/h2-4,9-10,13H,5,12H2,1H3/t9-,10?/m0/s1
InChIKeyKOJZVFSYXKKGAM-RGURZIINSA-N
XLogP-0.05
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate 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

(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116944302
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate (CID 70462401) is methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate is COC(=O)[C@@H](N)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate?
The InChIKey is KOJZVFSYXKKGAM-RGURZIINSA-N. The full InChI is InChI=1S/C11H13NO5/c1-15-11(14)9(12)10(13)6-2-3-7-8(4-6)17-5-16-7/h2-4,9-10,13H,5,12H2,1H3/t9-,10?/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate?
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate has a molecular weight of 239.23 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate is sourced from PubChem (CID 70462401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).