2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid

C19H27N3O3S — CID 70411099

IUPAC2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid
SMILESCC(C)NC(=O)C(C)(Sc1nc2ccccc2n1C(C)C)C(C)C(=O)O
InChIInChI=1S/C19H27N3O3S/c1-11(2)20-17(25)19(6,13(5)16(23)24)26-18-21-14-9-7-8-10-15(14)22(18)12(3)4/h7-13H,1-6H3,(H,20,25)(H,23,24)
InChIKeyORKOJHRPHKLMSX-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.71
Rot. Bonds7

About 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid

2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid (PubChem CID 70411099) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid
PubChem CID70411099
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid
SMILESCC(C)NC(=O)C(C)(Sc1nc2ccccc2n1C(C)C)C(C)C(=O)O
InChIInChI=1S/C19H27N3O3S/c1-11(2)20-17(25)19(6,13(5)16(23)24)26-18-21-14-9-7-8-10-15(14)22(18)12(3)4/h7-13H,1-6H3,(H,20,25)(H,23,24)
InChIKeyORKOJHRPHKLMSX-UHFFFAOYSA-N
XLogP3.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid with MolForge

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Related Compounds

1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417
S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate
CID 91421783
N-[(2S)-4-phenylbutan-2-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 25412067
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
CID 751074
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
5-[1-(1-propan-2-ylbenzimidazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
CID 119186029
2-[2-(ethylamino)benzimidazol-1-yl]-2-phenylacetic acid
CID 82359608
2-(2-methylbenzimidazol-1-yl)propanoic acid
CID 5236849
N-[(1R)-1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]acetamide
CID 1345726
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
CID 60835044

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid (CID 70411099) is 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid is CC(C)NC(=O)C(C)(Sc1nc2ccccc2n1C(C)C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid?
The InChIKey is ORKOJHRPHKLMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-11(2)20-17(25)19(6,13(5)16(23)24)26-18-21-14-9-7-8-10-15(14)22(18)12(3)4/h7-13H,1-6H3,(H,20,25)(H,23,24).
What are the key properties of 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid?
2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid has a molecular weight of 377.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 70411099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).