3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid

C23H21N5O4 — CID 20636555

IUPAC3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)Cc2ccc3nc(Nc4cccnc4)oc3c2)nc1
InChIInChI=1S/C23H21N5O4/c1-14(9-22(30)31)16-5-7-20(25-12-16)28-21(29)11-15-4-6-18-19(10-15)32-23(27-18)26-17-3-2-8-24-13-17/h2-8,10,12-14H,9,11H2,1H3,(H,26,27)(H,30,31)(H,25,28,29)
InChIKeyUYLLGUKCGMHCRQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.12
Rot. Bonds8

About 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid

3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid (PubChem CID 20636555) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid
PubChem CID20636555
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)Cc2ccc3nc(Nc4cccnc4)oc3c2)nc1
InChIInChI=1S/C23H21N5O4/c1-14(9-22(30)31)16-5-7-20(25-12-16)28-21(29)11-15-4-6-18-19(10-15)32-23(27-18)26-17-3-2-8-24-13-17/h2-8,10,12-14H,9,11H2,1H3,(H,26,27)(H,30,31)(H,25,28,29)
InChIKeyUYLLGUKCGMHCRQ-UHFFFAOYSA-N
XLogP4.12
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid?
The IUPAC name of 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid (CID 20636555) is 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid?
The canonical SMILES for 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)Cc2ccc3nc(Nc4cccnc4)oc3c2)nc1.
What is the InChIKey of 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid?
The InChIKey is UYLLGUKCGMHCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-14(9-22(30)31)16-5-7-20(25-12-16)28-21(29)11-15-4-6-18-19(10-15)32-23(27-18)26-17-3-2-8-24-13-17/h2-8,10,12-14H,9,11H2,1H3,(H,26,27)(H,30,31)(H,25,28,29).
What are the key properties of 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid?
3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid has a molecular weight of 431.45 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 20636555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).