(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid

C17H23N3O3 — CID 119194002

IUPAC(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCc1nc2ccccc2n1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C17H23N3O3/c1-4-11(3)16(17(22)23)19-15(21)10-20-13-9-7-6-8-12(13)18-14(20)5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,19,21)(H,22,23)/t11-,16-/m0/s1
InChIKeyJAEULUQPSDWLGD-ZBEGNZNMSA-N
MW317.39 g/mol
LogP2.21
Rot. Bonds7

About (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 119194002) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID119194002
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCc1nc2ccccc2n1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C17H23N3O3/c1-4-11(3)16(17(22)23)19-15(21)10-20-13-9-7-6-8-12(13)18-14(20)5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,19,21)(H,22,23)/t11-,16-/m0/s1
InChIKeyJAEULUQPSDWLGD-ZBEGNZNMSA-N
XLogP2.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
(2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119366771
(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid
CID 119194405
2-(2-benzylbenzimidazol-1-yl)-N-butan-2-ylacetamide
CID 17032336
2-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylpentanamide
CID 78773101
N-pentan-3-yl-2-(2-propylbenzimidazol-1-yl)acetamide
CID 115569298
2-[2-(methoxymethyl)benzimidazol-1-yl]-N-(1-phenylethyl)acetamide
CID 17028848
(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid
CID 119360208
2-(2-ethylbenzimidazol-1-yl)-N-(2-ethylphenyl)acetamide
CID 4789521
2-(2-ethylbenzimidazol-1-yl)-N-(2-methylbutan-2-yl)acetamide
CID 115572979
2-(2-ethylbenzimidazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 16996472
(2R)-N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-2-methyl-3-methylsulfanylpropanehydrazide
CID 99805786

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid (CID 119194002) is (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid is CCc1nc2ccccc2n1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is JAEULUQPSDWLGD-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-11(3)16(17(22)23)19-15(21)10-20-13-9-7-6-8-12(13)18-14(20)5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,19,21)(H,22,23)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).