3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid

C19H18Cl3N5O4 — CID 139810284

IUPAC3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
SMILESNN/C=N/c1cc(C(=O)NCC(=O)Nc2c(Cl)cc(Cl)cc2CCC(=O)O)ccc1Cl
InChIInChI=1S/C19H18Cl3N5O4/c20-12-5-10(2-4-17(29)30)18(14(22)7-12)27-16(28)8-24-19(31)11-1-3-13(21)15(6-11)25-9-26-23/h1,3,5-7,9H,2,4,8,23H2,(H,24,31)(H,25,26)(H,27,28)(H,29,30)
InChIKeyDRGVRESJXOHISQ-UHFFFAOYSA-N
MW486.74 g/mol
LogP3.16
Rot. Bonds9

About 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid

3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid (PubChem CID 139810284) has the molecular formula C19H18Cl3N5O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
PubChem CID139810284
Molecular FormulaC19H18Cl3N5O4
Molecular Weight486.74 g/mol
Exact Mass485.04
IUPAC Name3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
SMILESNN/C=N/c1cc(C(=O)NCC(=O)Nc2c(Cl)cc(Cl)cc2CCC(=O)O)ccc1Cl
InChIInChI=1S/C19H18Cl3N5O4/c20-12-5-10(2-4-17(29)30)18(14(22)7-12)27-16(28)8-24-19(31)11-1-3-13(21)15(6-11)25-9-26-23/h1,3,5-7,9H,2,4,8,23H2,(H,24,31)(H,25,26)(H,27,28)(H,29,30)
InChIKeyDRGVRESJXOHISQ-UHFFFAOYSA-N
XLogP3.16
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid
CID 136601206
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567
3,4-dichloro-N-[2-(2,6-dichloroanilino)-2-oxoethyl]benzamide
CID 113001415
5-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pentanoic acid
CID 119234912
3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513
3-(3,5-dichloro-2-hydroxyphenyl)propanoic acid
CID 54270247
3-[[2-[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-5-(hydrazinylmethylideneamino)benzoic acid
CID 70059396
N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 9295430
4-bromo-N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]benzamide
CID 112998260
4-chloro-N-(2-hydrazinyl-2-oxoethyl)benzamide
CID 792434
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid (CID 139810284) is 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid is NN/C=N/c1cc(C(=O)NCC(=O)Nc2c(Cl)cc(Cl)cc2CCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The InChIKey is DRGVRESJXOHISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N5O4/c20-12-5-10(2-4-17(29)30)18(14(22)7-12)27-16(28)8-24-19(31)11-1-3-13(21)15(6-11)25-9-26-23/h1,3,5-7,9H,2,4,8,23H2,(H,24,31)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid has a molecular weight of 486.74 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 139810284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).