(2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid

C17H22FN3O3 — CID 97338731

IUPAC(2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid
SMILESCCCCCC[C@](C)(NC(=O)c1cc(F)cc2[nH]cnc12)C(=O)O
InChIInChI=1S/C17H22FN3O3/c1-3-4-5-6-7-17(2,16(23)24)21-15(22)12-8-11(18)9-13-14(12)20-10-19-13/h8-10H,3-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyJIVNUCSPSJUTFS-KRWDZBQOSA-N
MW335.38 g/mol
LogP3.25
Rot. Bonds8

About (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid

(2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid (PubChem CID 97338731) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid
PubChem CID97338731
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name(2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid
SMILESCCCCCC[C@](C)(NC(=O)c1cc(F)cc2[nH]cnc12)C(=O)O
InChIInChI=1S/C17H22FN3O3/c1-3-4-5-6-7-17(2,16(23)24)21-15(22)12-8-11(18)9-13-14(12)20-10-19-13/h8-10H,3-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyJIVNUCSPSJUTFS-KRWDZBQOSA-N
XLogP3.25
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2,4-dimethylpentan-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
CID 119597419
N-(1-aminohexan-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 119664829
6-fluoro-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1H-benzimidazole-4-carboxamide
CID 111481122
2-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 115298445
N-[(2R)-1-amino-1-oxopropan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 94800244
2-[2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]phenyl]acetic acid
CID 91645207
6-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-1H-benzimidazole-4-carboxamide
CID 111698214
6-fluoro-N-(3-hydroxy-4-methylpentyl)-1H-benzimidazole-4-carboxamide
CID 111460992
N-(1-amino-4-methylpentan-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 119585412
N-[2-(aminomethyl)cyclopentyl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 119600509
2-(1H-indazole-3-carbonylamino)-2-methyloctanoic acid
CID 170858371
6-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 120890655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid?
The IUPAC name of (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid (CID 97338731) is (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid.
What is the SMILES notation for (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid?
The canonical SMILES for (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid is CCCCCC[C@](C)(NC(=O)c1cc(F)cc2[nH]cnc12)C(=O)O.
What is the InChIKey of (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid?
The InChIKey is JIVNUCSPSJUTFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-3-4-5-6-7-17(2,16(23)24)21-15(22)12-8-11(18)9-13-14(12)20-10-19-13/h8-10H,3-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid?
(2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid has a molecular weight of 335.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2-methyloctanoic acid is sourced from PubChem (CID 97338731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).