methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate

C21H34N2O5S — CID 166872211

IUPACmethyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](CCS(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H34N2O5S/c1-21(2,3)28-20(26)23-17(12-13-29(5,6)7)18(24)22-14-15-8-10-16(11-9-15)19(25)27-4/h8-11,17H,12-14H2,1-7H3,(H,22,24)(H,23,26)/t17-/m1/s1
InChIKeyVERXJTJLRMQKDK-QGZVFWFLSA-N
MW426.58 g/mol
LogP3.07
Rot. Bonds8

About methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate

methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate (PubChem CID 166872211) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate
PubChem CID166872211
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Namemethyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](CCS(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H34N2O5S/c1-21(2,3)28-20(26)23-17(12-13-29(5,6)7)18(24)22-14-15-8-10-16(11-9-15)19(25)27-4/h8-11,17H,12-14H2,1-7H3,(H,22,24)(H,23,26)/t17-/m1/s1
InChIKeyVERXJTJLRMQKDK-QGZVFWFLSA-N
XLogP3.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 68630252
methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
CID 167356782
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate (CID 166872211) is methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](CCS(C)(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate?
The InChIKey is VERXJTJLRMQKDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-21(2,3)28-20(26)23-17(12-13-29(5,6)7)18(24)22-14-15-8-10-16(11-9-15)19(25)27-4/h8-11,17H,12-14H2,1-7H3,(H,22,24)(H,23,26)/t17-/m1/s1.
What are the key properties of methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate?
methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate has a molecular weight of 426.58 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate is sourced from PubChem (CID 166872211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).