methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate

C22H34N2O7S — CID 101262201

IUPACmethyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate
SMILESC=C[C@@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C22H34N2O7S/c1-8-18(15-30-14-17-12-10-9-11-13-17)24(21(26)31-22(4,5)6)32(27,28)23-19(16(2)3)20(25)29-7/h8-13,16,18-19,23H,1,14-15H2,2-7H3/t18-,19-/m0/s1
InChIKeyJVSZNWRKHWAAHP-OALUTQOASA-N
MW470.59 g/mol
LogP3.03
Rot. Bonds11

About methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate (PubChem CID 101262201) has the molecular formula C22H34N2O7S and a molecular weight of 470.59 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate
PubChem CID101262201
Molecular FormulaC22H34N2O7S
Molecular Weight470.59 g/mol
Exact Mass470.21
IUPAC Namemethyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate
SMILESC=C[C@@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C22H34N2O7S/c1-8-18(15-30-14-17-12-10-9-11-13-17)24(21(26)31-22(4,5)6)32(27,28)23-19(16(2)3)20(25)29-7/h8-13,16,18-19,23H,1,14-15H2,2-7H3/t18-,19-/m0/s1
InChIKeyJVSZNWRKHWAAHP-OALUTQOASA-N
XLogP3.03
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate
CID 44607944
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate
CID 10837578
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
CID 101489107
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
benzyl (2R)-2-[chlorosulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920145
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate (CID 101262201) is methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate is C=C[C@@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate?
The InChIKey is JVSZNWRKHWAAHP-OALUTQOASA-N. The full InChI is InChI=1S/C22H34N2O7S/c1-8-18(15-30-14-17-12-10-9-11-13-17)24(21(26)31-22(4,5)6)32(27,28)23-19(16(2)3)20(25)29-7/h8-13,16,18-19,23H,1,14-15H2,2-7H3/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate has a molecular weight of 470.59 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate is sourced from PubChem (CID 101262201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).