3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid

C20H28N2O4S — CID 119241051

IUPAC3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)CNC(=O)CC2CCCCC2)c1
InChIInChI=1S/C20H28N2O4S/c23-18(12-15-5-2-1-3-6-15)21-13-19(24)22-17-8-4-7-16(11-17)14-27-10-9-20(25)26/h4,7-8,11,15H,1-3,5-6,9-10,12-14H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyBHUMWHINMRDIBK-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.42
Rot. Bonds10

About 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241051) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241051
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)CNC(=O)CC2CCCCC2)c1
InChIInChI=1S/C20H28N2O4S/c23-18(12-15-5-2-1-3-6-15)21-13-19(24)22-17-8-4-7-16(11-17)14-27-10-9-20(25)26/h4,7-8,11,15H,1-3,5-6,9-10,12-14H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyBHUMWHINMRDIBK-UHFFFAOYSA-N
XLogP3.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
CID 120613844
3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241234
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241173
N-[3-(bromomethyl)phenyl]-2-cyclopentylacetamide
CID 114307300
3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241080
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 119241051) is 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)CNC(=O)CC2CCCCC2)c1.
What is the InChIKey of 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is BHUMWHINMRDIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c23-18(12-15-5-2-1-3-6-15)21-13-19(24)22-17-8-4-7-16(11-17)14-27-10-9-20(25)26/h4,7-8,11,15H,1-3,5-6,9-10,12-14H2,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 392.52 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).