(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid

C16H21N3O4 — CID 119360644

IUPAC(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCCn1c(=O)n(CC(=O)N[C@H](C(=O)O)C(C)C)c2ccccc21
InChIInChI=1S/C16H21N3O4/c1-4-18-11-7-5-6-8-12(11)19(16(18)23)9-13(20)17-14(10(2)3)15(21)22/h5-8,10,14H,4,9H2,1-3H3,(H,17,20)(H,21,22)/t14-/m0/s1
InChIKeyBUHPXQMVPPNSOQ-AWEZNQCLSA-N
MW319.36 g/mol
LogP1.05
Rot. Bonds6

About (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 119360644) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID119360644
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCCn1c(=O)n(CC(=O)N[C@H](C(=O)O)C(C)C)c2ccccc21
InChIInChI=1S/C16H21N3O4/c1-4-18-11-7-5-6-8-12(11)19(16(18)23)9-13(20)17-14(10(2)3)15(21)22/h5-8,10,14H,4,9H2,1-3H3,(H,17,20)(H,21,22)/t14-/m0/s1
InChIKeyBUHPXQMVPPNSOQ-AWEZNQCLSA-N
XLogP1.05
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 51648188
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 51648189
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 47060824
1-ethyl-3-(3-methyl-2-oxobutyl)benzimidazol-2-one
CID 79395758
N-butan-2-yl-2-(4-ethyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 46357080
(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid
CID 119360208
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(2-methyl-1-phenylpropyl)acetamide
CID 51248297
N-(5-methylhexan-2-yl)-2-(2-oxo-3-propylbenzimidazol-1-yl)acetamide
CID 46515927
N-[1-(1-benzofuran-2-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 24609224
N-[1-(3-acetamidophenyl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 55585412
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18121708
N-cyclopropyl-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 17445359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 119360644) is (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid is CCn1c(=O)n(CC(=O)N[C@H](C(=O)O)C(C)C)c2ccccc21.
What is the InChIKey of (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is BUHPXQMVPPNSOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-18-11-7-5-6-8-12(11)19(16(18)23)9-13(20)17-14(10(2)3)15(21)22/h5-8,10,14H,4,9H2,1-3H3,(H,17,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).