(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid

C17H23N3O3S — CID 119193827

IUPAC(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1c(CSC)nc2ccccc21)C(=O)O
InChIInChI=1S/C17H23N3O3S/c1-4-11(2)16(17(22)23)19-15(21)9-20-13-8-6-5-7-12(13)18-14(20)10-24-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)/t11-,16-/m0/s1
InChIKeySWPTWPGZNTYPAC-ZBEGNZNMSA-N
MW349.46 g/mol
LogP2.51
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid (PubChem CID 119193827) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
PubChem CID119193827
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1c(CSC)nc2ccccc21)C(=O)O
InChIInChI=1S/C17H23N3O3S/c1-4-11(2)16(17(22)23)19-15(21)9-20-13-8-6-5-7-12(13)18-14(20)10-24-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)/t11-,16-/m0/s1
InChIKeySWPTWPGZNTYPAC-ZBEGNZNMSA-N
XLogP2.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194002
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912
N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55439114
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 25350284
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid
CID 119194405
N-(3-ethoxypropyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 51253387

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid (CID 119193827) is (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cn1c(CSC)nc2ccccc21)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid?
The InChIKey is SWPTWPGZNTYPAC-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-11(2)16(17(22)23)19-15(21)9-20-13-8-6-5-7-12(13)18-14(20)10-24-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 349.46 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 119193827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).