3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

C27H31N3O6S — CID 22092933

IUPAC3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCCCNC(=O)Nc1cccc(-c2ccc(OC)c(S(=O)(=O)NC(CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C27H31N3O6S/c1-3-4-15-28-27(33)29-22-12-8-11-20(16-22)21-13-14-24(36-2)25(17-21)37(34,35)30-23(18-26(31)32)19-9-6-5-7-10-19/h5-14,16-17,23,30H,3-4,15,18H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyJKHVGCSTOWQERG-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.78
Rot. Bonds12

About 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092933) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22092933
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCCCNC(=O)Nc1cccc(-c2ccc(OC)c(S(=O)(=O)NC(CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C27H31N3O6S/c1-3-4-15-28-27(33)29-22-12-8-11-20(16-22)21-13-14-24(36-2)25(17-21)37(34,35)30-23(18-26(31)32)19-9-6-5-7-10-19/h5-14,16-17,23,30H,3-4,15,18H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyJKHVGCSTOWQERG-UHFFFAOYSA-N
XLogP4.78
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092808
(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 59901420
(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid
CID 149131958
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439126
3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092801
3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid
CID 142000263
methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 22092994
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
N-[4-methoxy-3-[[(1R)-3-methyl-1-phenylbutyl]sulfamoyl]phenyl]acetamide
CID 9453359
3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 142000261

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092933) is 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is CCCCNC(=O)Nc1cccc(-c2ccc(OC)c(S(=O)(=O)NC(CC(=O)O)c3ccccc3)c2)c1.
What is the InChIKey of 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is JKHVGCSTOWQERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-3-4-15-28-27(33)29-22-12-8-11-20(16-22)21-13-14-24(36-2)25(17-21)37(34,35)30-23(18-26(31)32)19-9-6-5-7-10-19/h5-14,16-17,23,30H,3-4,15,18H2,1-2H3,(H,31,32)(H2,28,29,33).
What are the key properties of 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 525.63 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).