(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid

C40H46N2O6S — CID 10652165

IUPAC(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H46N2O6S/c1-29(2)35(36(43)44)42(38(46)47-27-30-18-10-6-11-19-30)26-34(41-37(45)48-39(3,4)5)28-49-40(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,29,34-35H,26-28H2,1-5H3,(H,41,45)(H,43,44)/t34-,35+/m1/s1
InChIKeyIIYOGHBULPNXOV-GPOMZPHUSA-N
MW682.88 g/mol
LogP8.35
Rot. Bonds14

About (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid

(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid (PubChem CID 10652165) has the molecular formula C40H46N2O6S and a molecular weight of 682.88 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid
PubChem CID10652165
Molecular FormulaC40H46N2O6S
Molecular Weight682.88 g/mol
Exact Mass682.31
IUPAC Name(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H46N2O6S/c1-29(2)35(36(43)44)42(38(46)47-27-30-18-10-6-11-19-30)26-34(41-37(45)48-39(3,4)5)28-49-40(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,29,34-35H,26-28H2,1-5H3,(H,41,45)(H,43,44)/t34-,35+/m1/s1
InChIKeyIIYOGHBULPNXOV-GPOMZPHUSA-N
XLogP8.35
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.88
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 11091426
(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
tert-butyl N-[(2R)-1-[[(2S)-3-methyl-1-(2-phenylethylamino)pentan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]carbamate
CID 54371837
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
CID 14840639
(2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57064795
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 143560151
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid (CID 10652165) is (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid?
The InChIKey is IIYOGHBULPNXOV-GPOMZPHUSA-N. The full InChI is InChI=1S/C40H46N2O6S/c1-29(2)35(36(43)44)42(38(46)47-27-30-18-10-6-11-19-30)26-34(41-37(45)48-39(3,4)5)28-49-40(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,29,34-35H,26-28H2,1-5H3,(H,41,45)(H,43,44)/t34-,35+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid?
(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid has a molecular weight of 682.88 g/mol, XLogP of 8.35, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid is sourced from PubChem (CID 10652165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).