methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate

C22H28N6O6S — CID 70059406

IUPACmethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)NC(=O)CNC(=O)c1cccc(/N=C/NN)c1
InChIInChI=1S/C22H28N6O6S/c1-14-7-9-18(10-8-14)35(32,33)28-20(22(31)34-3)15(2)27-19(29)12-24-21(30)16-5-4-6-17(11-16)25-13-26-23/h4-11,13,15,20,28H,12,23H2,1-3H3,(H,24,30)(H,25,26)(H,27,29)
InChIKeyCKTMARRYRLHXHX-UHFFFAOYSA-N
MW504.57 g/mol
LogP-0.13
Rot. Bonds11

About methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate

methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 70059406) has the molecular formula C22H28N6O6S and a molecular weight of 504.57 g/mol. Its IUPAC name is methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID70059406
Molecular FormulaC22H28N6O6S
Molecular Weight504.57 g/mol
Exact Mass504.18
IUPAC Namemethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)NC(=O)CNC(=O)c1cccc(/N=C/NN)c1
InChIInChI=1S/C22H28N6O6S/c1-14-7-9-18(10-8-14)35(32,33)28-20(22(31)34-3)15(2)27-19(29)12-24-21(30)16-5-4-6-17(11-16)25-13-26-23/h4-11,13,15,20,28H,12,23H2,1-3H3,(H,24,30)(H,25,26)(H,27,29)
InChIKeyCKTMARRYRLHXHX-UHFFFAOYSA-N
XLogP-0.13
TPSA181.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

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Related Compounds

4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate
CID 154493779
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
methyl (2R,3S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetyl]amino]pent-4-enoate
CID 11797955
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate
CID 70060363
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid
CID 22608610
2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
CID 174397633
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
CID 70059593
3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
CID 70211012

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 70059406) is methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)NC(=O)CNC(=O)c1cccc(/N=C/NN)c1.
What is the InChIKey of methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is CKTMARRYRLHXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O6S/c1-14-7-9-18(10-8-14)35(32,33)28-20(22(31)34-3)15(2)27-19(29)12-24-21(30)16-5-4-6-17(11-16)25-13-26-23/h4-11,13,15,20,28H,12,23H2,1-3H3,(H,24,30)(H,25,26)(H,27,29).
What are the key properties of methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate?
methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 504.57 g/mol, XLogP of -0.13, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 70059406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).