3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid

C23H21N5O4 — CID 20636521

IUPAC3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)Cc2ccc3nc(Nc4cccnc4)oc3c2)cn1
InChIInChI=1S/C23H21N5O4/c1-14(9-22(30)31)18-7-5-17(13-25-18)26-21(29)11-15-4-6-19-20(10-15)32-23(28-19)27-16-3-2-8-24-12-16/h2-8,10,12-14H,9,11H2,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyWMFBPPLDCPKWAJ-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.12
Rot. Bonds8

About 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid

3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid (PubChem CID 20636521) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
PubChem CID20636521
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)Cc2ccc3nc(Nc4cccnc4)oc3c2)cn1
InChIInChI=1S/C23H21N5O4/c1-14(9-22(30)31)18-7-5-17(13-25-18)26-21(29)11-15-4-6-19-20(10-15)32-23(28-19)27-16-3-2-8-24-12-16/h2-8,10,12-14H,9,11H2,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyWMFBPPLDCPKWAJ-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

Analyze 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid with MolForge

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Related Compounds

3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid
CID 20636555
3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636502
(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid
CID 68884370
(3R)-3-methyl-5-oxo-5-(pyridin-3-ylamino)pentanoic acid
CID 7316708
2-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenyl]-N-pyridin-3-ylacetamide
CID 177434462
4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
CID 68819554
2-(4-methylphenyl)-N-pyridin-3-ylacetamide
CID 890802
methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate
CID 18433368
2-[5-[(2-pyridin-3-ylacetyl)amino]-2-pyridinyl]acetic acid
CID 107339387
1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one
CID 89385713
3-methyl-N-pyridin-3-ylpentanamide
CID 142960765
(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide
CID 2434239

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid?
The IUPAC name of 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid (CID 20636521) is 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid?
The canonical SMILES for 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)Cc2ccc3nc(Nc4cccnc4)oc3c2)cn1.
What is the InChIKey of 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid?
The InChIKey is WMFBPPLDCPKWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-14(9-22(30)31)18-7-5-17(13-25-18)26-21(29)11-15-4-6-19-20(10-15)32-23(28-19)27-16-3-2-8-24-12-16/h2-8,10,12-14H,9,11H2,1H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid?
3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-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-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid is sourced from PubChem (CID 20636521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).