methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate

C31H52N2O6SSi — CID 10531782

IUPACmethyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](C(=O)N[C@@H](CCSC)C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C31H52N2O6SSi/c1-12-21(33-29(36)38-30(2,3)4)26(39-41(10,11)31(5,6)7)24-23(20-16-14-13-15-17-20)25(24)27(34)32-22(18-19-40-9)28(35)37-8/h13-17,21-26H,12,18-19H2,1-11H3,(H,32,34)(H,33,36)/t21-,22-,23-,24+,25+,26-/m0/s1
InChIKeyKZKYWWAPYIOPTE-HILHYHTASA-N
MW608.92 g/mol
LogP6.12
Rot. Bonds13

About methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10531782) has the molecular formula C31H52N2O6SSi and a molecular weight of 608.92 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID10531782
Molecular FormulaC31H52N2O6SSi
Molecular Weight608.92 g/mol
Exact Mass608.33
IUPAC Namemethyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](C(=O)N[C@@H](CCSC)C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C31H52N2O6SSi/c1-12-21(33-29(36)38-30(2,3)4)26(39-41(10,11)31(5,6)7)24-23(20-16-14-13-15-17-20)25(24)27(34)32-22(18-19-40-9)28(35)37-8/h13-17,21-26H,12,18-19H2,1-11H3,(H,32,34)(H,33,36)/t21-,22-,23-,24+,25+,26-/m0/s1
InChIKeyKZKYWWAPYIOPTE-HILHYHTASA-N
XLogP6.12
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.92
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropane-1-carboxylic acid
CID 10742761
tert-butyl (4R)-4-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,3S)-2-methoxycarbonyl-3-phenylcyclopropyl]butan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 10531928
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 10574722
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 102281432
2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid
CID 70067902
methyl (3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoate
CID 91551587
methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18666765

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate (CID 10531782) is methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate is CC[C@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@H](C(=O)N[C@@H](CCSC)C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is KZKYWWAPYIOPTE-HILHYHTASA-N. The full InChI is InChI=1S/C31H52N2O6SSi/c1-12-21(33-29(36)38-30(2,3)4)26(39-41(10,11)31(5,6)7)24-23(20-16-14-13-15-17-20)25(24)27(34)32-22(18-19-40-9)28(35)37-8/h13-17,21-26H,12,18-19H2,1-11H3,(H,32,34)(H,33,36)/t21-,22-,23-,24+,25+,26-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 608.92 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10531782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).