2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid

C28H33N3O7S — CID 11353437

IUPAC2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccc(OCCn2c(=O)cc(C)n(CC)c2=S)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C28H33N3O7S/c1-5-24(26(33)34)31(28(35)38-23-13-11-21(36-4)12-14-23)18-20-7-9-22(10-8-20)37-16-15-30-25(32)17-19(3)29(6-2)27(30)39/h7-14,17,24H,5-6,15-16,18H2,1-4H3,(H,33,34)
InChIKeyUXEADKUCIKERHL-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.66
Rot. Bonds12

About 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid

2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid (PubChem CID 11353437) has the molecular formula C28H33N3O7S and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
PubChem CID11353437
Molecular FormulaC28H33N3O7S
Molecular Weight555.65 g/mol
Exact Mass555.20
IUPAC Name2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccc(OCCn2c(=O)cc(C)n(CC)c2=S)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C28H33N3O7S/c1-5-24(26(33)34)31(28(35)38-23-13-11-21(36-4)12-14-23)18-20-7-9-22(10-8-20)37-16-15-30-25(32)17-19(3)29(6-2)27(30)39/h7-14,17,24H,5-6,15-16,18H2,1-4H3,(H,33,34)
InChIKeyUXEADKUCIKERHL-UHFFFAOYSA-N
XLogP4.66
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid
CID 87833880
2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
CID 11752418
2-[(4-hydroxyphenyl)methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
CID 69435554
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
3-methoxy-2-[(4-methoxyphenyl)methyl-methylamino]propanoic acid
CID 103224591
N-ethyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132664540
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 22087631
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677444
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid
CID 65068401
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid?
The IUPAC name of 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid (CID 11353437) is 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid.
What is the SMILES notation for 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid?
The canonical SMILES for 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid is CCC(C(=O)O)N(Cc1ccc(OCCn2c(=O)cc(C)n(CC)c2=S)cc1)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid?
The InChIKey is UXEADKUCIKERHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O7S/c1-5-24(26(33)34)31(28(35)38-23-13-11-21(36-4)12-14-23)18-20-7-9-22(10-8-20)37-16-15-30-25(32)17-19(3)29(6-2)27(30)39/h7-14,17,24H,5-6,15-16,18H2,1-4H3,(H,33,34).
What are the key properties of 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid?
2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid has a molecular weight of 555.65 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid is sourced from PubChem (CID 11353437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).