2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C20H25N3O5S — CID 108873974

IUPAC2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)O
InChIInChI=1S/C20H25N3O5S/c1-29-10-9-16(19(26)27)22-20(28)21-12-7-8-14-15(11-12)18(25)23(17(14)24)13-5-3-2-4-6-13/h7-8,11,13,16H,2-6,9-10H2,1H3,(H,26,27)(H2,21,22,28)
InChIKeyVWDGKLDCDZJWKD-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.94
Rot. Bonds7

About 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108873974) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108873974
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)O
InChIInChI=1S/C20H25N3O5S/c1-29-10-9-16(19(26)27)22-20(28)21-12-7-8-14-15(11-12)18(25)23(17(14)24)13-5-3-2-4-6-13/h7-8,11,13,16H,2-6,9-10H2,1H3,(H,26,27)(H2,21,22,28)
InChIKeyVWDGKLDCDZJWKD-UHFFFAOYSA-N
XLogP2.94
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873601
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-methylphenyl)urea
CID 108873895
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-hydroxypropyl)urea
CID 108874045
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 108873904
1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108873963
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-[4-(diethylamino)phenyl]urea
CID 108874139
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2R)-N-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-2-phenylbutanamide
CID 2233436
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(3-phenylpropyl)urea
CID 108874248
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 108873974) is 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)O.
What is the InChIKey of 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is VWDGKLDCDZJWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-29-10-9-16(19(26)27)22-20(28)21-12-7-8-14-15(11-12)18(25)23(17(14)24)13-5-3-2-4-6-13/h7-8,11,13,16H,2-6,9-10H2,1H3,(H,26,27)(H2,21,22,28).
What are the key properties of 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 419.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108873974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).