2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid

C23H27N5O7 — CID 174397633

IUPAC2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
SMILESCCOC(=O)C(CNC(=O)CNC(=O)c1cccc(/N=C/NN)c1)c1ccccc1OCC(=O)O
InChIInChI=1S/C23H27N5O7/c1-2-34-23(33)18(17-8-3-4-9-19(17)35-13-21(30)31)11-25-20(29)12-26-22(32)15-6-5-7-16(10-15)27-14-28-24/h3-10,14,18H,2,11-13,24H2,1H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)
InChIKeyURTAGDCLJNYFGL-UHFFFAOYSA-N
MW485.50 g/mol
LogP0.47
Rot. Bonds13

About 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid

2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid (PubChem CID 174397633) has the molecular formula C23H27N5O7 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
PubChem CID174397633
Molecular FormulaC23H27N5O7
Molecular Weight485.50 g/mol
Exact Mass485.19
IUPAC Name2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
SMILESCCOC(=O)C(CNC(=O)CNC(=O)c1cccc(/N=C/NN)c1)c1ccccc1OCC(=O)O
InChIInChI=1S/C23H27N5O7/c1-2-34-23(33)18(17-8-3-4-9-19(17)35-13-21(30)31)11-25-20(29)12-26-22(32)15-6-5-7-16(10-15)27-14-28-24/h3-10,14,18H,2,11-13,24H2,1H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)
InChIKeyURTAGDCLJNYFGL-UHFFFAOYSA-N
XLogP0.47
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 50.47
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 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid with MolForge

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Related Compounds

ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
CID 70211012
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
[2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 70203017
3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567
4,4,4-trifluoro-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]butanoate
CID 154493779
methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 70059406
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
ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 70082226
methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate
CID 70060363
3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid
CID 70059396

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid (CID 174397633) is 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid is CCOC(=O)C(CNC(=O)CNC(=O)c1cccc(/N=C/NN)c1)c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid?
The InChIKey is URTAGDCLJNYFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O7/c1-2-34-23(33)18(17-8-3-4-9-19(17)35-13-21(30)31)11-25-20(29)12-26-22(32)15-6-5-7-16(10-15)27-14-28-24/h3-10,14,18H,2,11-13,24H2,1H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31).
What are the key properties of 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid?
2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 0.47, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 174397633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).