tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane

C29H46N2O7S2 — CID 159712544

IUPACtert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.S.S.[2H]C([2H])(O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H21NO4.C14H21NO3.2H2S/c1-15(2,3)20-14(18)16-12(10-13(17)19-4)11-8-6-5-7-9-11;1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11;;/h5-9,12H,10H2,1-4H3,(H,16,18);4-8,12,16H,9-10H2,1-3H3,(H,15,17);2*1H2/t2*12-;;/m00../s1/i;10D2;;
InChIKeyMZAHPLLAPZWBMH-JITMZQOHSA-N
MW600.84 g/mol
LogP5.68
Rot. Bonds8

About tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane

tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane (PubChem CID 159712544) has the molecular formula C29H46N2O7S2 and a molecular weight of 600.84 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane
PubChem CID159712544
Molecular FormulaC29H46N2O7S2
Molecular Weight600.84 g/mol
Exact Mass600.29
IUPAC Nametert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.S.S.[2H]C([2H])(O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H21NO4.C14H21NO3.2H2S/c1-15(2,3)20-14(18)16-12(10-13(17)19-4)11-8-6-5-7-9-11;1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11;;/h5-9,12H,10H2,1-4H3,(H,16,18);4-8,12,16H,9-10H2,1-3H3,(H,15,17);2*1H2/t2*12-;;/m00../s1/i;10D2;;
InChIKeyMZAHPLLAPZWBMH-JITMZQOHSA-N
XLogP5.68
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 23002661
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
CID 97017592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane?
The IUPAC name of tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane (CID 159712544) is tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane.
What is the SMILES notation for tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane?
The canonical SMILES for tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane is COC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.S.S.[2H]C([2H])(O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane?
The InChIKey is MZAHPLLAPZWBMH-JITMZQOHSA-N. The full InChI is InChI=1S/C15H21NO4.C14H21NO3.2H2S/c1-15(2,3)20-14(18)16-12(10-13(17)19-4)11-8-6-5-7-9-11;1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11;;/h5-9,12H,10H2,1-4H3,(H,16,18);4-8,12,16H,9-10H2,1-3H3,(H,15,17);2*1H2/t2*12-;;/m00../s1/i;10D2;;.
What are the key properties of tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane?
tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane has a molecular weight of 600.84 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane is sourced from PubChem (CID 159712544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).