(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide

C12H16N2O4 — CID 129077537

IUPAC(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
SMILESC[C@@H](NC(=O)[C@H](N)CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O4/c1-7(14-12(16)9(13)5-15)8-2-3-10-11(4-8)18-6-17-10/h2-4,7,9,15H,5-6,13H2,1H3,(H,14,16)/t7-,9-/m1/s1
InChIKeyFLMJFPMZRJSEED-VXNVDRBHSA-N
MW252.27 g/mol
LogP-0.09
Rot. Bonds4

About (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide

(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide (PubChem CID 129077537) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
PubChem CID129077537
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
SMILESC[C@@H](NC(=O)[C@H](N)CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O4/c1-7(14-12(16)9(13)5-15)8-2-3-10-11(4-8)18-6-17-10/h2-4,7,9,15H,5-6,13H2,1H3,(H,14,16)/t7-,9-/m1/s1
InChIKeyFLMJFPMZRJSEED-VXNVDRBHSA-N
XLogP-0.09
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide?
The IUPAC name of (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide (CID 129077537) is (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide.
What is the SMILES notation for (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide?
The canonical SMILES for (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide is C[C@@H](NC(=O)[C@H](N)CO)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide?
The InChIKey is FLMJFPMZRJSEED-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(14-12(16)9(13)5-15)8-2-3-10-11(4-8)18-6-17-10/h2-4,7,9,15H,5-6,13H2,1H3,(H,14,16)/t7-,9-/m1/s1.
What are the key properties of (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide?
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide has a molecular weight of 252.27 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide is sourced from PubChem (CID 129077537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).