methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate

C32H38N2O5S — CID 131717668

IUPACmethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N2O5S/c1-30(2,3)39-29(37)34-27(28(36)33-22-26(35)38-6)31(4,5)40-32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27H,22H2,1-6H3,(H,33,36)(H,34,37)/t27-/m0/s1
InChIKeyVVXZBFGGIBHPNP-MHZLTWQESA-N
MW562.73 g/mol
LogP5.67
Rot. Bonds10

About methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate

methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate (PubChem CID 131717668) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate
PubChem CID131717668
Molecular FormulaC32H38N2O5S
Molecular Weight562.73 g/mol
Exact Mass562.25
IUPAC Namemethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N2O5S/c1-30(2,3)39-29(37)34-27(28(36)33-22-26(35)38-6)31(4,5)40-32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27H,22H2,1-6H3,(H,33,36)(H,34,37)/t27-/m0/s1
InChIKeyVVXZBFGGIBHPNP-MHZLTWQESA-N
XLogP5.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 175818021
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18012532
methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate
CID 167024067
(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid
CID 67719492
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18013102
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18011107
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
CID 165367167
methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate
CID 132545120
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate (CID 131717668) is methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate?
The InChIKey is VVXZBFGGIBHPNP-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-30(2,3)39-29(37)34-27(28(36)33-22-26(35)38-6)31(4,5)40-32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27H,22H2,1-6H3,(H,33,36)(H,34,37)/t27-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate?
methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate has a molecular weight of 562.73 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate is sourced from PubChem (CID 131717668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).