2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid

C8H15N3O4 — CID 118327982

IUPAC2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid
SMILESCC(C)(N=C(N)N)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H15N3O4/c1-8(2,11-7(9)10)4(6(14)15)3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H,14,15)(H4,9,10,11)
InChIKeyGPGMKAFVRYMNOZ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.79
Rot. Bonds5

About 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid

2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid (PubChem CID 118327982) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid
PubChem CID118327982
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid
SMILESCC(C)(N=C(N)N)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H15N3O4/c1-8(2,11-7(9)10)4(6(14)15)3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H,14,15)(H4,9,10,11)
InChIKeyGPGMKAFVRYMNOZ-UHFFFAOYSA-N
XLogP-0.79
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
sodium;hydride;3-hydroxybutane-1,2,3-tricarboxylic acid
CID 175068957
3-phosphorosobutane-1,2,3-tricarboxylic acid
CID 174406294
2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid
CID 58012582
3-hydroxypentane-1,2,3-tricarboxylic acid
CID 19799958
1-chloropropane-1,1,2,3-tetracarboxylic acid
CID 88740081
3-chloro-4,4-dimethylpentanoic acid
CID 87203754
4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224
3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
CID 158829746
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
3-amino-4,4-dimethylpentanoic acid;hydrochloride
CID 89306426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid?
The IUPAC name of 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid (CID 118327982) is 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid?
The canonical SMILES for 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid is CC(C)(N=C(N)N)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid?
The InChIKey is GPGMKAFVRYMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-8(2,11-7(9)10)4(6(14)15)3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H,14,15)(H4,9,10,11).
What are the key properties of 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid?
2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid has a molecular weight of 217.22 g/mol, XLogP of -0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid is sourced from PubChem (CID 118327982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).