(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid

C10H11NO5 — CID 12792641

IUPAC(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
SMILESN[C@H](C(=O)O)[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9,12H,4,11H2,(H,13,14)/t8-,9+/m0/s1
InChIKeyQNECLCOECOXTEW-DTWKUNHWSA-N
MW225.20 g/mol
LogP-0.14
Rot. Bonds3

About (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid

(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid (PubChem CID 12792641) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
PubChem CID12792641
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
SMILESN[C@H](C(=O)O)[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9,12H,4,11H2,(H,13,14)/t8-,9+/m0/s1
InChIKeyQNECLCOECOXTEW-DTWKUNHWSA-N
XLogP-0.14
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
CID 116940833
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
2-amino-3-(3H-1,2-benzodioxol-6-yl)-3-hydroxypropanoic acid
CID 88695385
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid (CID 12792641) is (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid is N[C@H](C(=O)O)[C@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid?
The InChIKey is QNECLCOECOXTEW-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9,12H,4,11H2,(H,13,14)/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid?
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid has a molecular weight of 225.20 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 12792641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).