(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide

C19H22N2O4S — CID 119292469

IUPAC(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H22N2O4S/c1-26-8-7-16(20)19(22)21-14-4-2-3-13(9-14)11-23-15-5-6-17-18(10-15)25-12-24-17/h2-6,9-10,16H,7-8,11-12,20H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyOLKDWDPCRAAFEJ-INIZCTEOSA-N
MW374.46 g/mol
LogP3.01
Rot. Bonds8

About (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 119292469) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
PubChem CID119292469
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H22N2O4S/c1-26-8-7-16(20)19(22)21-14-4-2-3-13(9-14)11-23-15-5-6-17-18(10-15)25-12-24-17/h2-6,9-10,16H,7-8,11-12,20H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyOLKDWDPCRAAFEJ-INIZCTEOSA-N
XLogP3.01
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]pentanamide
CID 119292475
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxypropanamide
CID 120986488
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119729232
(2S)-2-amino-N-[3-[(2-methylphenyl)methoxy]phenyl]-4-methylsulfanylbutanamide
CID 119324544
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-yloxymethyl)phenyl]butanamide
CID 119306285
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
CID 52641109
(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide
CID 119306583
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
CID 52641021
N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55970882
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119729227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide (CID 119292469) is (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is OLKDWDPCRAAFEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-26-8-7-16(20)19(22)21-14-4-2-3-13(9-14)11-23-15-5-6-17-18(10-15)25-12-24-17/h2-6,9-10,16H,7-8,11-12,20H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 374.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119292469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).