(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid

C29H33NO7S2 — CID 20607143

IUPAC(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](COS(C)(=O)=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO7S2/c1-28(2,3)37-27(33)30-25(26(31)32)24(20-36-39(4,34)35)38-29(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-25H,20H2,1-4H3,(H,30,33)(H,31,32)/t24-,25+/m1/s1
InChIKeyUBMRJYZWMHNGJE-RPBOFIJWSA-N
MW571.72 g/mol
LogP5.03
Rot. Bonds11

About (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid

(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid (PubChem CID 20607143) has the molecular formula C29H33NO7S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid
PubChem CID20607143
Molecular FormulaC29H33NO7S2
Molecular Weight571.72 g/mol
Exact Mass571.17
IUPAC Name(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](COS(C)(=O)=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO7S2/c1-28(2,3)37-27(33)30-25(26(31)32)24(20-36-39(4,34)35)38-29(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-25H,20H2,1-4H3,(H,30,33)(H,31,32)/t24-,25+/m1/s1
InChIKeyUBMRJYZWMHNGJE-RPBOFIJWSA-N
XLogP5.03
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid
CID 102432705
(2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
CID 70148904
[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid
CID 67719492
tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
CID 134920551
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
(2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
CID 90711133
S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 175818021

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid?
The IUPAC name of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid (CID 20607143) is (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid.
What is the SMILES notation for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid?
The canonical SMILES for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](COS(C)(=O)=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid?
The InChIKey is UBMRJYZWMHNGJE-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H33NO7S2/c1-28(2,3)37-27(33)30-25(26(31)32)24(20-36-39(4,34)35)38-29(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-25H,20H2,1-4H3,(H,30,33)(H,31,32)/t24-,25+/m1/s1.
What are the key properties of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid?
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid has a molecular weight of 571.72 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid is sourced from PubChem (CID 20607143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).