(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide

C18H30N2O4S — CID 67569262

IUPAC(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](NS(=O)C(C)C)C(C)C)cc1OC
InChIInChI=1S/C18H30N2O4S/c1-12(2)17(20-25(22)13(3)4)18(21)19-10-9-14-7-8-15(23-5)16(11-14)24-6/h7-8,11-13,17,20H,9-10H2,1-6H3,(H,19,21)/t17-,25?/m0/s1
InChIKeyRQPRPAMHXZTDDL-LFUZPPSTSA-N
MW370.52 g/mol
LogP2.05
Rot. Bonds10

About (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide (PubChem CID 67569262) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide
PubChem CID67569262
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](NS(=O)C(C)C)C(C)C)cc1OC
InChIInChI=1S/C18H30N2O4S/c1-12(2)17(20-25(22)13(3)4)18(21)19-10-9-14-7-8-15(23-5)16(11-14)24-6/h7-8,11-13,17,20H,9-10H2,1-6H3,(H,19,21)/t17-,25?/m0/s1
InChIKeyRQPRPAMHXZTDDL-LFUZPPSTSA-N
XLogP2.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-propylpropanamide
CID 43087369
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26007101
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide?
The IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide (CID 67569262) is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide?
The canonical SMILES for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide is COc1ccc(CCNC(=O)[C@@H](NS(=O)C(C)C)C(C)C)cc1OC.
What is the InChIKey of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide?
The InChIKey is RQPRPAMHXZTDDL-LFUZPPSTSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-12(2)17(20-25(22)13(3)4)18(21)19-10-9-14-7-8-15(23-5)16(11-14)24-6/h7-8,11-13,17,20H,9-10H2,1-6H3,(H,19,21)/t17-,25?/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide?
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide has a molecular weight of 370.52 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide is sourced from PubChem (CID 67569262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).