3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid

C30H29N3O4S — CID 142000263

IUPAC3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3ccccc3)c2)cc1SNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H29N3O4S/c1-37-27-16-15-24(18-28(27)38-33-26(19-29(34)35)22-11-6-3-7-12-22)23-13-8-14-25(17-23)32-30(36)31-20-21-9-4-2-5-10-21/h2-18,26,33H,19-20H2,1H3,(H,34,35)(H2,31,32,36)
InChIKeyGJDQLXGPWPIUBS-UHFFFAOYSA-N
MW527.65 g/mol
LogP6.50
Rot. Bonds11

About 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid

3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid (PubChem CID 142000263) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid
PubChem CID142000263
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3ccccc3)c2)cc1SNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H29N3O4S/c1-37-27-16-15-24(18-28(27)38-33-26(19-29(34)35)22-11-6-3-7-12-22)23-13-8-14-25(17-23)32-30(36)31-20-21-9-4-2-5-10-21/h2-18,26,33H,19-20H2,1H3,(H,34,35)(H2,31,32,36)
InChIKeyGJDQLXGPWPIUBS-UHFFFAOYSA-N
XLogP6.50
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', '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
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
(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
CID 59901447
3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide
CID 135173399
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268648
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
1-benzyl-3-(2,6-dimethoxyphenyl)urea
CID 108867833
3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
CID 19076827

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid (CID 142000263) is 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)NCc3ccccc3)c2)cc1SNC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid?
The InChIKey is GJDQLXGPWPIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-37-27-16-15-24(18-28(27)38-33-26(19-29(34)35)22-11-6-3-7-12-22)23-13-8-14-25(17-23)32-30(36)31-20-21-9-4-2-5-10-21/h2-18,26,33H,19-20H2,1H3,(H,34,35)(H2,31,32,36).
What are the key properties of 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid?
3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid has a molecular weight of 527.65 g/mol, XLogP of 6.50, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 142000263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).