(3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid

C20H24N2O4S — CID 27521344

IUPAC(3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(-c2c(C)sc(NC(=O)C[C@H](C)CC(=O)O)c2C(N)=O)cc1C
InChIInChI=1S/C20H24N2O4S/c1-10(8-16(24)25)7-15(23)22-20-18(19(21)26)17(13(4)27-20)14-6-5-11(2)12(3)9-14/h5-6,9-10H,7-8H2,1-4H3,(H2,21,26)(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyOJQPMEZUEVKKRS-JTQLQIEISA-N
MW388.49 g/mol
LogP3.88
Rot. Bonds7

About (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid

(3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid (PubChem CID 27521344) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
PubChem CID27521344
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(-c2c(C)sc(NC(=O)C[C@H](C)CC(=O)O)c2C(N)=O)cc1C
InChIInChI=1S/C20H24N2O4S/c1-10(8-16(24)25)7-15(23)22-20-18(19(21)26)17(13(4)27-20)14-6-5-11(2)12(3)9-14/h5-6,9-10H,7-8H2,1-4H3,(H2,21,26)(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyOJQPMEZUEVKKRS-JTQLQIEISA-N
XLogP3.88
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

(3R)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521342
2-[(2,3-dimethoxybenzoyl)amino]-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxamide
CID 1246293
(3S)-5-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27518336
methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 110503186
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002802
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
(3R)-3-methyl-5-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526555
(3R)-5-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519136
(E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 998159
2-[(5-bromothiophene-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572335
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571557
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid (CID 27521344) is (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid is Cc1ccc(-c2c(C)sc(NC(=O)C[C@H](C)CC(=O)O)c2C(N)=O)cc1C.
What is the InChIKey of (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is OJQPMEZUEVKKRS-JTQLQIEISA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-10(8-16(24)25)7-15(23)22-20-18(19(21)26)17(13(4)27-20)14-6-5-11(2)12(3)9-14/h5-6,9-10H,7-8H2,1-4H3,(H2,21,26)(H,22,23)(H,24,25)/t10-/m0/s1.
What are the key properties of (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
(3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 388.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 27521344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).