2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid

C30H37N3O3S — CID 142000050

IUPAC2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESC=S(NC(Cc1ccc(-c2cccc(NC(=O)NCC(C)C)c2)cc1)C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H37N3O3S/c1-19(2)18-31-30(36)32-26-9-7-8-25(17-26)24-12-10-23(11-13-24)16-27(29(34)35)33-37(6)28-21(4)14-20(3)15-22(28)5/h7-15,17,19,27,33H,6,16,18H2,1-5H3,(H,34,35)(H2,31,32,36)
InChIKeyPGQYUPXZHYMIRV-UHFFFAOYSA-N
MW519.71 g/mol
LogP6.32
Rot. Bonds10

About 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid

2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 142000050) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID142000050
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESC=S(NC(Cc1ccc(-c2cccc(NC(=O)NCC(C)C)c2)cc1)C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H37N3O3S/c1-19(2)18-31-30(36)32-26-9-7-8-25(17-26)24-12-10-23(11-13-24)16-27(29(34)35)33-37(6)28-21(4)14-20(3)15-22(28)5/h7-15,17,19,27,33H,6,16,18H2,1-5H3,(H,34,35)(H2,31,32,36)
InChIKeyPGQYUPXZHYMIRV-UHFFFAOYSA-N
XLogP6.32
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59901393
2-[(2,5-dichlorophenyl)sulfinylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 142000025
2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092793
(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 57072874
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756
3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22092875
(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901379
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 60577786
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039

Frequently Asked Questions

What is the IUPAC name of 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 142000050) is 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid is C=S(NC(Cc1ccc(-c2cccc(NC(=O)NCC(C)C)c2)cc1)C(=O)O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is PGQYUPXZHYMIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-19(2)18-31-30(36)32-26-9-7-8-25(17-26)24-12-10-23(11-13-24)16-27(29(34)35)33-37(6)28-21(4)14-20(3)15-22(28)5/h7-15,17,19,27,33H,6,16,18H2,1-5H3,(H,34,35)(H2,31,32,36).
What are the key properties of 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid?
2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 519.71 g/mol, XLogP of 6.32, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methylidene-(2,4,6-trimethylphenyl)-λ4-sulfanyl]amino]-3-[4-[3-(2-methylpropylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 142000050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).