2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid

C18H24N4O6 — CID 173329484

IUPAC2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid
SMILESNN=Cc1ccc(C(CCCC(=O)O)C(N)(C(=O)O)C(=O)C(N)CC=O)cc1
InChIInChI=1S/C18H24N4O6/c19-14(8-9-23)16(26)18(20,17(27)28)13(2-1-3-15(24)25)12-6-4-11(5-7-12)10-22-21/h4-7,9-10,13-14H,1-3,8,19-21H2,(H,24,25)(H,27,28)
InChIKeyVGKLIAOJVHJJOF-UHFFFAOYSA-N
MW392.41 g/mol
LogP-0.41
Rot. Bonds12

About 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid

2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid (PubChem CID 173329484) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid.

Molecular Properties

Compound Name2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid
PubChem CID173329484
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid
SMILESNN=Cc1ccc(C(CCCC(=O)O)C(N)(C(=O)O)C(=O)C(N)CC=O)cc1
InChIInChI=1S/C18H24N4O6/c19-14(8-9-23)16(26)18(20,17(27)28)13(2-1-3-15(24)25)12-6-4-11(5-7-12)10-22-21/h4-7,9-10,13-14H,1-3,8,19-21H2,(H,24,25)(H,27,28)
InChIKeyVGKLIAOJVHJJOF-UHFFFAOYSA-N
XLogP-0.41
TPSA199.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

5-(4-formylphenyl)-5-hydroxypentanoic acid
CID 87602179
2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid
CID 173329425
2,3-diamino-2-benzoyl-4-(4-methanehydrazonoylphenyl)butanoic acid
CID 67662567
2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-methyl-4,7-dioxoheptanoic acid
CID 173329444
2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
CID 173329385
N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823
(5R)-5-amino-5-(4-iodophenyl)pentanoic acid
CID 28931172
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
(5S)-5-amino-5-(2,4-difluorophenyl)pentanoic acid
CID 28931114
benzylidenehydrazine;oxalic acid
CID 162079614
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605
5-amino-5-(3-bromo-4-fluorophenyl)pentanoic acid
CID 79736889

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid?
The IUPAC name of 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid (CID 173329484) is 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid.
What is the SMILES notation for 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid?
The canonical SMILES for 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid is NN=Cc1ccc(C(CCCC(=O)O)C(N)(C(=O)O)C(=O)C(N)CC=O)cc1.
What is the InChIKey of 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid?
The InChIKey is VGKLIAOJVHJJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6/c19-14(8-9-23)16(26)18(20,17(27)28)13(2-1-3-15(24)25)12-6-4-11(5-7-12)10-22-21/h4-7,9-10,13-14H,1-3,8,19-21H2,(H,24,25)(H,27,28).
What are the key properties of 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid?
2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid has a molecular weight of 392.41 g/mol, XLogP of -0.41, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)heptanedioic acid is sourced from PubChem (CID 173329484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).