2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid

C15H20N4O4 — CID 173329444

IUPAC2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid
SMILESCC(N)(C(=O)O)C(N)(C(=O)CCC=O)c1ccc(C=NN)cc1
InChIInChI=1S/C15H20N4O4/c1-14(16,13(22)23)15(17,12(21)3-2-8-20)11-6-4-10(5-7-11)9-19-18/h4-9H,2-3,16-18H2,1H3,(H,22,23)
InChIKeyHMSMNKCIQYJNLL-UHFFFAOYSA-N
MW320.35 g/mol
LogP-0.52
Rot. Bonds8

About 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid

2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid (PubChem CID 173329444) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid.

Molecular Properties

Compound Name2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid
PubChem CID173329444
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid
SMILESCC(N)(C(=O)O)C(N)(C(=O)CCC=O)c1ccc(C=NN)cc1
InChIInChI=1S/C15H20N4O4/c1-14(16,13(22)23)15(17,12(21)3-2-8-20)11-6-4-10(5-7-11)9-19-18/h4-9H,2-3,16-18H2,1H3,(H,22,23)
InChIKeyHMSMNKCIQYJNLL-UHFFFAOYSA-N
XLogP-0.52
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
CID 173329385
2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid
CID 173329425
2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid
CID 173329434
benzylidenehydrazine;oxalic acid
CID 162079614
2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid
CID 173329484
tert-butyl N-[4-[(E)-hydrazinylidenemethyl]phenyl]carbamate
CID 140873567
N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide
CID 173318482
(4-methanehydrazonoylphenyl) propanoate
CID 168530335
N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823
2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid
CID 67662567
5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 67651066
2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride
CID 173329417

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid?
The IUPAC name of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid (CID 173329444) is 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid.
What is the SMILES notation for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid?
The canonical SMILES for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid is CC(N)(C(=O)O)C(N)(C(=O)CCC=O)c1ccc(C=NN)cc1.
What is the InChIKey of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid?
The InChIKey is HMSMNKCIQYJNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-14(16,13(22)23)15(17,12(21)3-2-8-20)11-6-4-10(5-7-11)9-19-18/h4-9H,2-3,16-18H2,1H3,(H,22,23).
What are the key properties of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid?
2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid has a molecular weight of 320.35 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid is sourced from PubChem (CID 173329444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).