(2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid

C24H16F2N4O4 — CID 11590751

IUPAC(2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid
SMILESO=C(N[C@H](Cc1nc2c(F)c(F)ccc2[nH]1)C(=O)O)c1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C24H16F2N4O4/c25-14-8-9-16-21(20(14)26)30-19(27-16)11-17(24(32)33)28-22(31)12-4-3-5-13(10-12)23-29-15-6-1-2-7-18(15)34-23/h1-10,17H,11H2,(H,27,30)(H,28,31)(H,32,33)/t17-/m1/s1
InChIKeyWQLXSZKOMPYBFK-QGZVFWFLSA-N
MW462.41 g/mol
LogP4.07
Rot. Bonds6

About (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid

(2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 11590751) has the molecular formula C24H16F2N4O4 and a molecular weight of 462.41 g/mol. Its IUPAC name is (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid
PubChem CID11590751
Molecular FormulaC24H16F2N4O4
Molecular Weight462.41 g/mol
Exact Mass462.11
IUPAC Name(2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid
SMILESO=C(N[C@H](Cc1nc2c(F)c(F)ccc2[nH]1)C(=O)O)c1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C24H16F2N4O4/c25-14-8-9-16-21(20(14)26)30-19(27-16)11-17(24(32)33)28-22(31)12-4-3-5-13(10-12)23-29-15-6-1-2-7-18(15)34-23/h1-10,17H,11H2,(H,27,30)(H,28,31)(H,32,33)/t17-/m1/s1
InChIKeyWQLXSZKOMPYBFK-QGZVFWFLSA-N
XLogP4.07
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid (CID 11590751) is (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid is O=C(N[C@H](Cc1nc2c(F)c(F)ccc2[nH]1)C(=O)O)c1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is WQLXSZKOMPYBFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H16F2N4O4/c25-14-8-9-16-21(20(14)26)30-19(27-16)11-17(24(32)33)28-22(31)12-4-3-5-13(10-12)23-29-15-6-1-2-7-18(15)34-23/h1-10,17H,11H2,(H,27,30)(H,28,31)(H,32,33)/t17-/m1/s1.
What are the key properties of (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid?
(2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 462.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 11590751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).