4,4-diamino-2-methylpent-2-enoic acid

C6H12N2O2 — CID 173162988

IUPAC4,4-diamino-2-methylpent-2-enoic acid
SMILESCC(=CC(C)(N)N)C(=O)O
InChIInChI=1S/C6H12N2O2/c1-4(5(9)10)3-6(2,7)8/h3H,7-8H2,1-2H3,(H,9,10)
InChIKeyMZJJPGHPGFRVQF-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.35
Rot. Bonds2

About 4,4-diamino-2-methylpent-2-enoic acid

4,4-diamino-2-methylpent-2-enoic acid (PubChem CID 173162988) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4,4-diamino-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name4,4-diamino-2-methylpent-2-enoic acid
PubChem CID173162988
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name4,4-diamino-2-methylpent-2-enoic acid
SMILESCC(=CC(C)(N)N)C(=O)O
InChIInChI=1S/C6H12N2O2/c1-4(5(9)10)3-6(2,7)8/h3H,7-8H2,1-2H3,(H,9,10)
InChIKeyMZJJPGHPGFRVQF-UHFFFAOYSA-N
XLogP-0.35
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
CID 175503380
4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
CID 54320826
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 57320449
4-methylpent-3-ene-2,2-diamine
CID 143085941
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733
4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 54389591
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
CID 158703292
CID 158703292
(E)-3-amino-2-methylprop-2-enoic acid;prop-2-enoic acid
CID 87880533
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;yttrium
CID 76824008

Frequently Asked Questions

What is the IUPAC name of 4,4-diamino-2-methylpent-2-enoic acid?
The IUPAC name of 4,4-diamino-2-methylpent-2-enoic acid (CID 173162988) is 4,4-diamino-2-methylpent-2-enoic acid.
What is the SMILES notation for 4,4-diamino-2-methylpent-2-enoic acid?
The canonical SMILES for 4,4-diamino-2-methylpent-2-enoic acid is CC(=CC(C)(N)N)C(=O)O.
What is the InChIKey of 4,4-diamino-2-methylpent-2-enoic acid?
The InChIKey is MZJJPGHPGFRVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-4(5(9)10)3-6(2,7)8/h3H,7-8H2,1-2H3,(H,9,10).
What are the key properties of 4,4-diamino-2-methylpent-2-enoic acid?
4,4-diamino-2-methylpent-2-enoic acid has a molecular weight of 144.17 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diamino-2-methylpent-2-enoic acid is sourced from PubChem (CID 173162988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).