[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate

C20H29N3O6S — CID 2998645

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCc1cccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C20H29N3O6S/c1-14-7-6-10-17(13-14)30(27,28)21-12-11-18(24)29-15(2)19(25)23-20(26)22-16-8-4-3-5-9-16/h6-7,10,13,15-16,21H,3-5,8-9,11-12H2,1-2H3,(H2,22,23,25,26)
InChIKeyXUJGSTGUEQKYAR-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.75
Rot. Bonds8

About [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate (PubChem CID 2998645) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate
PubChem CID2998645
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCc1cccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C20H29N3O6S/c1-14-7-6-10-17(13-14)30(27,28)21-12-11-18(24)29-15(2)19(25)23-20(26)22-16-8-4-3-5-9-16/h6-7,10,13,15-16,21H,3-5,8-9,11-12H2,1-2H3,(H2,22,23,25,26)
InChIKeyXUJGSTGUEQKYAR-UHFFFAOYSA-N
XLogP1.75
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate (CID 2998645) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate is Cc1cccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is XUJGSTGUEQKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-14-7-6-10-17(13-14)30(27,28)21-12-11-18(24)29-15(2)19(25)23-20(26)22-16-8-4-3-5-9-16/h6-7,10,13,15-16,21H,3-5,8-9,11-12H2,1-2H3,(H2,22,23,25,26).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 439.53 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2998645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).