2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C23H37N3O7S — CID 20644711

IUPAC2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)OCCN2CCOCC2)c(C)c1
InChIInChI=1S/C23H37N3O7S/c1-16-13-17(2)20(18(3)14-16)34(29,30)25-19(15-24-22(28)33-23(4,5)6)21(27)32-12-9-26-7-10-31-11-8-26/h13-14,19,25H,7-12,15H2,1-6H3,(H,24,28)/t19-/m0/s1
InChIKeyPJOIOXCGBSRDGT-IBGZPJMESA-N
MW499.63 g/mol
LogP1.66
Rot. Bonds9

About 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 20644711) has the molecular formula C23H37N3O7S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID20644711
Molecular FormulaC23H37N3O7S
Molecular Weight499.63 g/mol
Exact Mass499.24
IUPAC Name2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)OCCN2CCOCC2)c(C)c1
InChIInChI=1S/C23H37N3O7S/c1-16-13-17(2)20(18(3)14-16)34(29,30)25-19(15-24-22(28)33-23(4,5)6)21(27)32-12-9-26-7-10-31-11-8-26/h13-14,19,25H,7-12,15H2,1-6H3,(H,24,28)/t19-/m0/s1
InChIKeyPJOIOXCGBSRDGT-IBGZPJMESA-N
XLogP1.66
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 20644736
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235
N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 173251396
N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 1064388
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
4-methoxy-2,6-dimethyl-N-(2-morpholin-4-ylethoxy)benzenesulfonamide
CID 110417458
[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-morpholin-4-yl-1-oxopropan-2-yl]carbamic acid
CID 68663892
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
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-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate;hydroiodide
CID 139821298
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 20644711) is 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)OCCN2CCOCC2)c(C)c1.
What is the InChIKey of 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is PJOIOXCGBSRDGT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H37N3O7S/c1-16-13-17(2)20(18(3)14-16)34(29,30)25-19(15-24-22(28)33-23(4,5)6)21(27)32-12-9-26-7-10-31-11-8-26/h13-14,19,25H,7-12,15H2,1-6H3,(H,24,28)/t19-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 499.63 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 20644711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).