3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C22H29N3O4S2 — CID 88965488

IUPAC3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cnc(NC(=O)N(CCOCc2ccccc2)C2CCCCC2)s1
InChIInChI=1S/C22H29N3O4S2/c26-19(27)11-14-30-20-15-23-21(31-20)24-22(28)25(18-9-5-2-6-10-18)12-13-29-16-17-7-3-1-4-8-17/h1,3-4,7-8,15,18H,2,5-6,9-14,16H2,(H,26,27)(H,23,24,28)
InChIKeyHSAOWLLJEVWJKN-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.09
Rot. Bonds11

About 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 88965488) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
PubChem CID88965488
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cnc(NC(=O)N(CCOCc2ccccc2)C2CCCCC2)s1
InChIInChI=1S/C22H29N3O4S2/c26-19(27)11-14-30-20-15-23-21(31-20)24-22(28)25(18-9-5-2-6-10-18)12-13-29-16-17-7-3-1-4-8-17/h1,3-4,7-8,15,18H,2,5-6,9-14,16H2,(H,26,27)(H,23,24,28)
InChIKeyHSAOWLLJEVWJKN-UHFFFAOYSA-N
XLogP5.09
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (CID 88965488) is 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is O=C(O)CCSc1cnc(NC(=O)N(CCOCc2ccccc2)C2CCCCC2)s1.
What is the InChIKey of 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The InChIKey is HSAOWLLJEVWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c26-19(27)11-14-30-20-15-23-21(31-20)24-22(28)25(18-9-5-2-6-10-18)12-13-29-16-17-7-3-1-4-8-17/h1,3-4,7-8,15,18H,2,5-6,9-14,16H2,(H,26,27)(H,23,24,28).
What are the key properties of 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 463.63 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 88965488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).