(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide

C18H30N2O5S — CID 67569348

IUPAC(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide
SMILESCOc1ccc(CCNC(=O)[C@](N)(C(C)C)S(=O)(=O)C(C)C)cc1OC
InChIInChI=1S/C18H30N2O5S/c1-12(2)18(19,26(22,23)13(3)4)17(21)20-10-9-14-7-8-15(24-5)16(11-14)25-6/h7-8,11-13H,9-10,19H2,1-6H3,(H,20,21)/t18-/m0/s1
InChIKeyPBIQAPAVUHUWRG-SFHVURJKSA-N
MW386.51 g/mol
LogP1.50
Rot. Bonds9

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

(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide (PubChem CID 67569348) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide
PubChem CID67569348
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Name(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide
SMILESCOc1ccc(CCNC(=O)[C@](N)(C(C)C)S(=O)(=O)C(C)C)cc1OC
InChIInChI=1S/C18H30N2O5S/c1-12(2)18(19,26(22,23)13(3)4)17(21)20-10-9-14-7-8-15(24-5)16(11-14)25-6/h7-8,11-13H,9-10,19H2,1-6H3,(H,20,21)/t18-/m0/s1
InChIKeyPBIQAPAVUHUWRG-SFHVURJKSA-N
XLogP1.50
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103731934
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069976
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2279376
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide (CID 67569348) is (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide is COc1ccc(CCNC(=O)[C@](N)(C(C)C)S(=O)(=O)C(C)C)cc1OC.
What is the InChIKey of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide?
The InChIKey is PBIQAPAVUHUWRG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H30N2O5S/c1-12(2)18(19,26(22,23)13(3)4)17(21)20-10-9-14-7-8-15(24-5)16(11-14)25-6/h7-8,11-13H,9-10,19H2,1-6H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide?
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide has a molecular weight of 386.51 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide is sourced from PubChem (CID 67569348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).