[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate

C22H32N2O8S — CID 139609411

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](CS(=O)(=O)COC(=O)CCc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C22H32N2O8S/c1-22(2,3)32-21(27)23-18(20(26)24-11-13-30-14-12-24)15-33(28,29)16-31-19(25)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,27)/t18-/m1/s1
InChIKeyQRLSUPOYLNXESY-GOSISDBHSA-N
MW484.57 g/mol
LogP1.29
Rot. Bonds9

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate (PubChem CID 139609411) has the molecular formula C22H32N2O8S and a molecular weight of 484.57 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate
PubChem CID139609411
Molecular FormulaC22H32N2O8S
Molecular Weight484.57 g/mol
Exact Mass484.19
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](CS(=O)(=O)COC(=O)CCc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C22H32N2O8S/c1-22(2,3)32-21(27)23-18(20(26)24-11-13-30-14-12-24)15-33(28,29)16-31-19(25)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,27)/t18-/m1/s1
InChIKeyQRLSUPOYLNXESY-GOSISDBHSA-N
XLogP1.29
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 23519193
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865535
[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-morpholin-4-yl-1-oxopropan-2-yl]carbamic acid
CID 68663892
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865435
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
benzyl N-[(2R)-3-amino-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 59324457
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate (CID 139609411) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate is CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)COC(=O)CCc1ccccc1)C(=O)N1CCOCC1.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate?
The InChIKey is QRLSUPOYLNXESY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H32N2O8S/c1-22(2,3)32-21(27)23-18(20(26)24-11-13-30-14-12-24)15-33(28,29)16-31-19(25)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,27)/t18-/m1/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate has a molecular weight of 484.57 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-yl-3-oxopropyl]sulfonylmethyl 3-phenylpropanoate is sourced from PubChem (CID 139609411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).