(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide

C14H20N2O3 — CID 61178173

IUPAC(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-8(2)13(15)14(17)16-9(3)10-4-5-11-12(6-10)19-7-18-11/h4-6,8-9,13H,7,15H2,1-3H3,(H,16,17)/t9?,13-/m0/s1
InChIKeyUIHGFXSMZRHTCY-NCWAPJAISA-N
MW264.32 g/mol
LogP1.58
Rot. Bonds4

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

(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide (PubChem CID 61178173) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
PubChem CID61178173
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-8(2)13(15)14(17)16-9(3)10-4-5-11-12(6-10)19-7-18-11/h4-6,8-9,13H,7,15H2,1-3H3,(H,16,17)/t9?,13-/m0/s1
InChIKeyUIHGFXSMZRHTCY-NCWAPJAISA-N
XLogP1.58
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
(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
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide (CID 61178173) is (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide is CC(NC(=O)[C@@H](N)C(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide?
The InChIKey is UIHGFXSMZRHTCY-NCWAPJAISA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(2)13(15)14(17)16-9(3)10-4-5-11-12(6-10)19-7-18-11/h4-6,8-9,13H,7,15H2,1-3H3,(H,16,17)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide has a molecular weight of 264.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 61178173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).