3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid

C21H28N4O6S — CID 15453303

IUPAC3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(Cc1cc2cc(CCC(=O)NC3=NCCCN3)ccc2o1)C(=O)O
InChIInChI=1S/C21H28N4O6S/c1-2-10-32(29,30)25-17(20(27)28)13-16-12-15-11-14(4-6-18(15)31-16)5-7-19(26)24-21-22-8-3-9-23-21/h4,6,11-12,17,25H,2-3,5,7-10,13H2,1H3,(H,27,28)(H2,22,23,24,26)
InChIKeyVLCXEUPZBKHRJY-UHFFFAOYSA-N
MW464.54 g/mol
LogP1.16
Rot. Bonds10

About 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid

3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid (PubChem CID 15453303) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid
PubChem CID15453303
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(Cc1cc2cc(CCC(=O)NC3=NCCCN3)ccc2o1)C(=O)O
InChIInChI=1S/C21H28N4O6S/c1-2-10-32(29,30)25-17(20(27)28)13-16-12-15-11-14(4-6-18(15)31-16)5-7-19(26)24-21-22-8-3-9-23-21/h4,6,11-12,17,25H,2-3,5,7-10,13H2,1H3,(H,27,28)(H2,22,23,24,26)
InChIKeyVLCXEUPZBKHRJY-UHFFFAOYSA-N
XLogP1.16
TPSA150.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 15453302
3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid
CID 20587796
(2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid
CID 20587795
3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 23508051
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
CID 86594973
(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid
CID 15491208
tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate
CID 15550491
2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 166358245
tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
CID 57011895
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691
N-[1-(1-benzofuran-2-yl)propan-2-yl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 119104185

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid?
The IUPAC name of 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid (CID 15453303) is 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid is CCCS(=O)(=O)NC(Cc1cc2cc(CCC(=O)NC3=NCCCN3)ccc2o1)C(=O)O.
What is the InChIKey of 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid?
The InChIKey is VLCXEUPZBKHRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-2-10-32(29,30)25-17(20(27)28)13-16-12-15-11-14(4-6-18(15)31-16)5-7-19(26)24-21-22-8-3-9-23-21/h4,6,11-12,17,25H,2-3,5,7-10,13H2,1H3,(H,27,28)(H2,22,23,24,26).
What are the key properties of 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid?
3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid has a molecular weight of 464.54 g/mol, XLogP of 1.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid is sourced from PubChem (CID 15453303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).