[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate

C20H29N3O7S — CID 55323799

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NC(C)C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H29N3O7S/c1-13(23-31(27,28)17-11-9-16(29-3)10-12-17)19(25)30-14(2)18(24)22-20(26)21-15-7-5-4-6-8-15/h9-15,23H,4-8H2,1-3H3,(H2,21,22,24,26)
InChIKeyISOFSNFMFCETBR-UHFFFAOYSA-N
MW455.53 g/mol
LogP1.45
Rot. Bonds8

About [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55323799) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55323799
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NC(C)C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H29N3O7S/c1-13(23-31(27,28)17-11-9-16(29-3)10-12-17)19(25)30-14(2)18(24)22-20(26)21-15-7-5-4-6-8-15/h9-15,23H,4-8H2,1-3H3,(H2,21,22,24,26)
InChIKeyISOFSNFMFCETBR-UHFFFAOYSA-N
XLogP1.45
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323822
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927675
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906
[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 25464286
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
N-cyclohexyl-4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]piperazine-1-carboxamide
CID 55938529
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731275
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828115
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 55458128
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954828
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307018
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323696

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55323799) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)NC(C)C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is ISOFSNFMFCETBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-13(23-31(27,28)17-11-9-16(29-3)10-12-17)19(25)30-14(2)18(24)22-20(26)21-15-7-5-4-6-8-15/h9-15,23H,4-8H2,1-3H3,(H2,21,22,24,26).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 455.53 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55323799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).