(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide

C19H24N2O4S — CID 11682301

IUPAC(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
SMILESC[C@@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIInChI=1S/C19H24N2O4S/c1-13(14-7-4-3-5-8-14)21(2)19(25)17(23)16(22)18(24)20-11-10-15-9-6-12-26-15/h3-9,12-13,16-17,22-23H,10-11H2,1-2H3,(H,20,24)/t13-,16+,17+/m0/s1
InChIKeyCJFNWYWHGOFDCX-IAOVAPTHSA-N
MW376.48 g/mol
LogP1.35
Rot. Bonds8

About (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide

(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide (PubChem CID 11682301) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
PubChem CID11682301
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
SMILESC[C@@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIInChI=1S/C19H24N2O4S/c1-13(14-7-4-3-5-8-14)21(2)19(25)17(23)16(22)18(24)20-11-10-15-9-6-12-26-15/h3-9,12-13,16-17,22-23H,10-11H2,1-2H3,(H,20,24)/t13-,16+,17+/m0/s1
InChIKeyCJFNWYWHGOFDCX-IAOVAPTHSA-N
XLogP1.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2,3-dihydroxy-N-methyl-N-(2-phenylethyl)-N'-(2-thiophen-2-ylethyl)butanediamide
CID 46230364
2-amino-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 24704735
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 124608254
(2S)-2-amino-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 104983787
2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
CID 143155083
2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide;ethane
CID 143155568
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
CID 111750360
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
CID 76695967
(2R)-2-phenyl-2-(2-thiophen-2-ylethylcarbamoylamino)acetic acid
CID 61189678
2-[ethyl(methyl)amino]-N-(2-thiophen-2-ylethyl)butanamide
CID 131916129
2-[(3-amino-4-methylpentyl)-methylamino]-N-(2-thiophen-2-ylethyl)acetamide
CID 81490839
benzyl N-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]carbamate
CID 18111263

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide (CID 11682301) is (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide is C[C@@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide?
The InChIKey is CJFNWYWHGOFDCX-IAOVAPTHSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-13(14-7-4-3-5-8-14)21(2)19(25)17(23)16(22)18(24)20-11-10-15-9-6-12-26-15/h3-9,12-13,16-17,22-23H,10-11H2,1-2H3,(H,20,24)/t13-,16+,17+/m0/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide?
(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide has a molecular weight of 376.48 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide is sourced from PubChem (CID 11682301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).