2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid

C20H30N2O4S — CID 124738135

IUPAC2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)[C@@H](CCSC)NC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C20H30N2O4S/c1-5-20(6-2,19(25)26)13-21-18(24)16(10-11-27-4)22-17(23)15-9-7-8-14(3)12-15/h7-9,12,16H,5-6,10-11,13H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t16-/m1/s1
InChIKeyQPSXVJAPMBQQQW-MRXNPFEDSA-N
MW394.54 g/mol
LogP2.85
Rot. Bonds11

About 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid

2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid (PubChem CID 124738135) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
PubChem CID124738135
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)[C@@H](CCSC)NC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C20H30N2O4S/c1-5-20(6-2,19(25)26)13-21-18(24)16(10-11-27-4)22-17(23)15-9-7-8-14(3)12-15/h7-9,12,16H,5-6,10-11,13H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t16-/m1/s1
InChIKeyQPSXVJAPMBQQQW-MRXNPFEDSA-N
XLogP2.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide
CID 55493157
N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119640798
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55978667
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate
CID 55683272
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 8833312

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid (CID 124738135) is 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)[C@@H](CCSC)NC(=O)c1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid?
The InChIKey is QPSXVJAPMBQQQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-5-20(6-2,19(25)26)13-21-18(24)16(10-11-27-4)22-17(23)15-9-7-8-14(3)12-15/h7-9,12,16H,5-6,10-11,13H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t16-/m1/s1.
What are the key properties of 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid has a molecular weight of 394.54 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 124738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).