methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate

C21H31N3O6S — CID 11797955

IUPACmethyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate
SMILESC=C[C@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C)C(=O)OC
InChIInChI=1S/C21H31N3O6S/c1-7-15(5)19(21(27)30-6)23-17(25)12-22-20(26)18(13(2)3)24-31(28,29)16-10-8-14(4)9-11-16/h7-11,13,15,18-19,24H,1,12H2,2-6H3,(H,22,26)(H,23,25)/t15-,18-,19+/m0/s1
InChIKeyDOOWUYQLMUJLBD-ZYSHUDEJSA-N
MW453.56 g/mol
LogP0.89
Rot. Bonds11

About methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate

methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate (PubChem CID 11797955) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate
PubChem CID11797955
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Namemethyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate
SMILESC=C[C@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C)C(=O)OC
InChIInChI=1S/C21H31N3O6S/c1-7-15(5)19(21(27)30-6)23-17(25)12-22-20(26)18(13(2)3)24-31(28,29)16-10-8-14(4)9-11-16/h7-11,13,15,18-19,24H,1,12H2,2-6H3,(H,22,26)(H,23,25)/t15-,18-,19+/m0/s1
InChIKeyDOOWUYQLMUJLBD-ZYSHUDEJSA-N
XLogP0.89
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 101107926
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727
methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
CID 102252319
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 102480358
methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 70059406
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate?
The IUPAC name of methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate (CID 11797955) is methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate is C=C[C@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate?
The InChIKey is DOOWUYQLMUJLBD-ZYSHUDEJSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-7-15(5)19(21(27)30-6)23-17(25)12-22-20(26)18(13(2)3)24-31(28,29)16-10-8-14(4)9-11-16/h7-11,13,15,18-19,24H,1,12H2,2-6H3,(H,22,26)(H,23,25)/t15-,18-,19+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate?
methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate has a molecular weight of 453.56 g/mol, XLogP of 0.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate is sourced from PubChem (CID 11797955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).