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

C15H22N2O3 — CID 61178175

IUPAC(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-4-9(2)14(16)15(18)17-10(3)11-5-6-12-13(7-11)20-8-19-12/h5-7,9-10,14H,4,8,16H2,1-3H3,(H,17,18)/t9-,10?,14-/m0/s1
InChIKeyLKUFRCXOXHXNBZ-GEPZPADCSA-N
MW278.35 g/mol
LogP1.97
Rot. Bonds5

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

(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide (PubChem CID 61178175) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
PubChem CID61178175
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-4-9(2)14(16)15(18)17-10(3)11-5-6-12-13(7-11)20-8-19-12/h5-7,9-10,14H,4,8,16H2,1-3H3,(H,17,18)/t9-,10?,14-/m0/s1
InChIKeyLKUFRCXOXHXNBZ-GEPZPADCSA-N
XLogP1.97
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
(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)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide
CID 168989420
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide
CID 168990094
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
(2S,3S)-2-amino-3-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pentanamide
CID 61180622

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide (CID 61178175) is (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide?
The InChIKey is LKUFRCXOXHXNBZ-GEPZPADCSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-9(2)14(16)15(18)17-10(3)11-5-6-12-13(7-11)20-8-19-12/h5-7,9-10,14H,4,8,16H2,1-3H3,(H,17,18)/t9-,10?,14-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide?
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide has a molecular weight of 278.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide is sourced from PubChem (CID 61178175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).