[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C18H28N2O5S — CID 8843884

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C18H28N2O5S/c1-12(2)20(13(3)4)17(21)11-25-18(22)15(6)19-26(23,24)16-9-7-14(5)8-10-16/h7-10,12-13,15,19H,11H2,1-6H3/t15-/m0/s1
InChIKeyPKVSVKAYMMZDIY-HNNXBMFYSA-N
MW384.50 g/mol
LogP1.85
Rot. Bonds8

About [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 8843884) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID8843884
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C18H28N2O5S/c1-12(2)20(13(3)4)17(21)11-25-18(22)15(6)19-26(23,24)16-9-7-14(5)8-10-16/h7-10,12-13,15,19H,11H2,1-6H3/t15-/m0/s1
InChIKeyPKVSVKAYMMZDIY-HNNXBMFYSA-N
XLogP1.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565526
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
CID 16565565
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843793
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927975
ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16599879
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 8843884) is [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is PKVSVKAYMMZDIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-12(2)20(13(3)4)17(21)11-25-18(22)15(6)19-26(23,24)16-9-7-14(5)8-10-16/h7-10,12-13,15,19H,11H2,1-6H3/t15-/m0/s1.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 384.50 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8843884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).