2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C21H35N3O6S — CID 20644736

IUPAC2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)C(=O)OCCN(C)C)c(C)c1
InChIInChI=1S/C21H35N3O6S/c1-14-11-15(2)18(16(3)12-14)31(27,28)23-17(19(25)29-10-9-24(7)8)13-22-20(26)30-21(4,5)6/h11-12,17,23H,9-10,13H2,1-8H3,(H,22,26)
InChIKeyRBOXIYLRWIIJKM-UHFFFAOYSA-N
MW457.59 g/mol
LogP1.89
Rot. Bonds9

About 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 20644736) has the molecular formula C21H35N3O6S and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID20644736
Molecular FormulaC21H35N3O6S
Molecular Weight457.59 g/mol
Exact Mass457.22
IUPAC Name2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)C(=O)OCCN(C)C)c(C)c1
InChIInChI=1S/C21H35N3O6S/c1-14-11-15(2)18(16(3)12-14)31(27,28)23-17(19(25)29-10-9-24(7)8)13-22-20(26)30-21(4,5)6/h11-12,17,23H,9-10,13H2,1-8H3,(H,22,26)
InChIKeyRBOXIYLRWIIJKM-UHFFFAOYSA-N
XLogP1.89
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 20677610
2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 20644711
methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59033702
tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 70094054
tert-butyl N-[2-(2,4,6-trimethyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069490
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate
CID 10791085
(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45268343
tert-butyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide
CID 139821298
2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14542366
(2R)-N-(3-methoxypropyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646042
tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
CID 102730795

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 20644736) is 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)C(=O)OCCN(C)C)c(C)c1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is RBOXIYLRWIIJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6S/c1-14-11-15(2)18(16(3)12-14)31(27,28)23-17(19(25)29-10-9-24(7)8)13-22-20(26)30-21(4,5)6/h11-12,17,23H,9-10,13H2,1-8H3,(H,22,26).
What are the key properties of 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 457.59 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 20644736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).