[(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate

C21H31N3O6S — CID 100936971

IUPAC[(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate
SMILESC/C=C/COC(=O)CNC(=O)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C21H31N3O6S/c1-5-6-13-30-19(26)14-23-18(25)11-12-22-21(27)20(15(2)3)24-31(28,29)17-9-7-16(4)8-10-17/h5-10,15,20,24H,11-14H2,1-4H3,(H,22,27)(H,23,25)/b6-5+/t20-/m0/s1
InChIKeyBITNKYARGKCVLH-XJDXJNMNSA-N
MW453.56 g/mol
LogP1.04
Rot. Bonds12

About [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate

[(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate (PubChem CID 100936971) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate
PubChem CID100936971
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name[(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate
SMILESC/C=C/COC(=O)CNC(=O)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C21H31N3O6S/c1-5-6-13-30-19(26)14-23-18(25)11-12-22-21(27)20(15(2)3)24-31(28,29)17-9-7-16(4)8-10-17/h5-10,15,20,24H,11-14H2,1-4H3,(H,22,27)(H,23,25)/b6-5+/t20-/m0/s1
InChIKeyBITNKYARGKCVLH-XJDXJNMNSA-N
XLogP1.04
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate with MolForge

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Related Compounds

Ethyl 1-((4-methylphenyl)sulfonyl)-3-oxo-2-piperazineacetate
CID 3841623
Diethyl 2-[({3-methyl-1-[(4-methylphenyl)sulfonyl]-2-aziridinyl}carbonyl)amino]malonate
CID 4987233
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 10861539
N~1~-(3-ethoxypropyl)-N~2~-[(4-methylphenyl)sulfonyl]alaninamide
CID 2954872
4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododecan-10-yl)butan-2-yl]benzenesulfonamide
CID 3095245
3-Methyl-2-(4-methylbenzenesulfonamido)-N-[3-(morpholin-4-YL)propyl]pentanamide
CID 20970535
N-(1-Formyl-3-methyl-butyl)-3-methyl-2-(toluene-4-sulfonylamino)-butyramide
CID 44381873
3-{4-Methyl-2-[4-methyl-2-(toluene-4-sulfonylamino)-pentanoylamino]-pentanoylamino}-2-oxo-pentanoic acid ethyl ester
CID 90663211
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2645852
4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododecan-10-yl)butan-2-yl]benzenesulfonamide
CID 3095243
4-Methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododecan-10-YL)pentan-2-YL]benzene-1-sulfonamide
CID 3095250
4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)butan-2-yl]benzenesulfonamide
CID 3095258

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate?
The IUPAC name of [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate (CID 100936971) is [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate is C/C=C/COC(=O)CNC(=O)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate?
The InChIKey is BITNKYARGKCVLH-XJDXJNMNSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-5-6-13-30-19(26)14-23-18(25)11-12-22-21(27)20(15(2)3)24-31(28,29)17-9-7-16(4)8-10-17/h5-10,15,20,24H,11-14H2,1-4H3,(H,22,27)(H,23,25)/b6-5+/t20-/m0/s1.
What are the key properties of [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate?
[(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate has a molecular weight of 453.56 g/mol, XLogP of 1.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate is sourced from PubChem (CID 100936971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).