[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

C21H31N3O6S — CID 55458586

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC(=O)NC2CC2)c(C)c1C
InChIInChI=1S/C21H31N3O6S/c1-11-12(2)14(4)19(15(5)13(11)3)31(28,29)22-10-9-18(25)30-16(6)20(26)24-21(27)23-17-7-8-17/h16-17,22H,7-10H2,1-6H3,(H2,23,24,26,27)
InChIKeyQNUIXNYUCKUNFW-UHFFFAOYSA-N
MW453.56 g/mol
LogP1.82
Rot. Bonds8

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (PubChem CID 55458586) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
PubChem CID55458586
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC(=O)NC2CC2)c(C)c1C
InChIInChI=1S/C21H31N3O6S/c1-11-12(2)14(4)19(15(5)13(11)3)31(28,29)22-10-9-18(25)30-16(6)20(26)24-21(27)23-17-7-8-17/h16-17,22H,7-10H2,1-6H3,(H2,23,24,26,27)
InChIKeyQNUIXNYUCKUNFW-UHFFFAOYSA-N
XLogP1.82
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738907
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969359
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 8880051
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414454
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
CID 55701306
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828808
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944829
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46513958
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018744
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909809
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063212
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731275

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (CID 55458586) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC(=O)NC2CC2)c(C)c1C.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The InChIKey is QNUIXNYUCKUNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-11-12(2)14(4)19(15(5)13(11)3)31(28,29)22-10-9-18(25)30-16(6)20(26)24-21(27)23-17-7-8-17/h16-17,22H,7-10H2,1-6H3,(H2,23,24,26,27).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate has a molecular weight of 453.56 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55458586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).