(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C21H28N2O2S — CID 51937959

IUPAC(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1cc([C@H](C)NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c(C)s1
InChIInChI=1S/C21H28N2O2S/c1-13(2)20(23-19(24)12-17-9-7-6-8-10-17)21(25)22-15(4)18-11-14(3)26-16(18)5/h6-11,13,15,20H,12H2,1-5H3,(H,22,25)(H,23,24)/t15-,20-/m0/s1
InChIKeyRWFBGZYIKOVVCX-YWZLYKJASA-N
MW372.53 g/mol
LogP3.93
Rot. Bonds7

About (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 51937959) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID51937959
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1cc([C@H](C)NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c(C)s1
InChIInChI=1S/C21H28N2O2S/c1-13(2)20(23-19(24)12-17-9-7-6-8-10-17)21(25)22-15(4)18-11-14(3)26-16(18)5/h6-11,13,15,20H,12H2,1-5H3,(H,22,25)(H,23,24)/t15-,20-/m0/s1
InChIKeyRWFBGZYIKOVVCX-YWZLYKJASA-N
XLogP3.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 51938754
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51937950
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 39167644
4-chloro-N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39167663
2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid
CID 146130625
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 51937998
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]butanamide
CID 74654559
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
(2S)-3-methyl-N-(3-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 9038834
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895795
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 51937959) is (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is Cc1cc([C@H](C)NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c(C)s1.
What is the InChIKey of (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is RWFBGZYIKOVVCX-YWZLYKJASA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-13(2)20(23-19(24)12-17-9-7-6-8-10-17)21(25)22-15(4)18-11-14(3)26-16(18)5/h6-11,13,15,20H,12H2,1-5H3,(H,22,25)(H,23,24)/t15-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 372.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 51937959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).