2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid

C21H23N5O7 — CID 70059593

IUPAC2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
SMILESCOc1cc(CC(NC(=O)CNC(=O)c2cccc(/N=C/NN)c2)C(=O)O)cc2c1OCO2
InChIInChI=1S/C21H23N5O7/c1-31-16-6-12(7-17-19(16)33-11-32-17)5-15(21(29)30)26-18(27)9-23-20(28)13-3-2-4-14(8-13)24-10-25-22/h2-4,6-8,10,15H,5,9,11,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)
InChIKeyDHIYUOMHDDOJCE-UHFFFAOYSA-N
MW457.44 g/mol
LogP0.09
Rot. Bonds10

About 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid

2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 70059593) has the molecular formula C21H23N5O7 and a molecular weight of 457.44 g/mol. Its IUPAC name is 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID70059593
Molecular FormulaC21H23N5O7
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Name2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
SMILESCOc1cc(CC(NC(=O)CNC(=O)c2cccc(/N=C/NN)c2)C(=O)O)cc2c1OCO2
InChIInChI=1S/C21H23N5O7/c1-31-16-6-12(7-17-19(16)33-11-32-17)5-15(21(29)30)26-18(27)9-23-20(28)13-3-2-4-14(8-13)24-10-25-22/h2-4,6-8,10,15H,5,9,11,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)
InChIKeyDHIYUOMHDDOJCE-UHFFFAOYSA-N
XLogP0.09
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 50.09
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'}

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Related Compounds

2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937
methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate
CID 70060363
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
CID 70071906
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid (CID 70059593) is 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid is COc1cc(CC(NC(=O)CNC(=O)c2cccc(/N=C/NN)c2)C(=O)O)cc2c1OCO2.
What is the InChIKey of 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is DHIYUOMHDDOJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O7/c1-31-16-6-12(7-17-19(16)33-11-32-17)5-15(21(29)30)26-18(27)9-23-20(28)13-3-2-4-14(8-13)24-10-25-22/h2-4,6-8,10,15H,5,9,11,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30).
What are the key properties of 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid?
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 457.44 g/mol, XLogP of 0.09, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 70059593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).