(2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid

C21H16FN3O3 — CID 11675244

IUPAC(2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyNKMPZFCFXCJBEY-GOSISDBHSA-N
MW377.38 g/mol
LogP3.28
Rot. Bonds5

About (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid

(2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid (PubChem CID 11675244) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
PubChem CID11675244
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name(2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyNKMPZFCFXCJBEY-GOSISDBHSA-N
XLogP3.28
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603359
N-[3-(1H-benzimidazol-2-yl)propyl]-4-fluorobenzamide
CID 3429810
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluorobenzamide
CID 732397
{3-[(1H-Benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-yl}-acetic acid
CID 9911060
GGTI-2151 free base
CID 9938283
{(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-phenethyl-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 18394360
{(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 44337391
{(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-cyclohexyl-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 44337398
{(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 44337595
{(S)-7-[(5,6-Difluoro-1H-benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 44337810
3-{4-[6-(4-tert-butylphenylcarbamoyl)-1H-benzimidazol-2-yl]-3,5-dimethylphenyl}-propionic acid
CID 60150582

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid (CID 11675244) is (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid is O=C(N[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid?
The InChIKey is NKMPZFCFXCJBEY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1.
What are the key properties of (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid?
(2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid has a molecular weight of 377.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 11675244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).