3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid

C27H31N3O5S — CID 149131958

IUPAC3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid
SMILESCCCCNC(=O)Nc1ccc(-c2ccc(OC)c(S(=O)NC(CC(=O)O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H31N3O5S/c1-3-4-16-28-27(33)29-22-13-10-19(11-14-22)21-12-15-24(35-2)25(17-21)36(34)30-23(18-26(31)32)20-8-6-5-7-9-20/h5-15,17,23,30H,3-4,16,18H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyRCQZCHNLUWKWDU-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.11
Rot. Bonds12

About 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid

3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid (PubChem CID 149131958) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid
PubChem CID149131958
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid
SMILESCCCCNC(=O)Nc1ccc(-c2ccc(OC)c(S(=O)NC(CC(=O)O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H31N3O5S/c1-3-4-16-28-27(33)29-22-13-10-19(11-14-22)21-12-15-24(35-2)25(17-21)36(34)30-23(18-26(31)32)20-8-6-5-7-9-20/h5-15,17,23,30H,3-4,16,18H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyRCQZCHNLUWKWDU-UHFFFAOYSA-N
XLogP5.11
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
1-benzyl-3-[4-(4-methoxy-3-methylphenyl)phenyl]urea
CID 142000111
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid
CID 142000263
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
1-dodecyl-3-phenylurea
CID 3697946
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
4-(butylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180623
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid (CID 149131958) is 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid is CCCCNC(=O)Nc1ccc(-c2ccc(OC)c(S(=O)NC(CC(=O)O)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid?
The InChIKey is RCQZCHNLUWKWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-3-4-16-28-27(33)29-22-13-10-19(11-14-22)21-12-15-24(35-2)25(17-21)36(34)30-23(18-26(31)32)20-8-6-5-7-9-20/h5-15,17,23,30H,3-4,16,18H2,1-2H3,(H,31,32)(H2,28,29,33).
What are the key properties of 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid?
3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid has a molecular weight of 509.63 g/mol, XLogP of 5.11, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfinylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 149131958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).