(E)-2,6-diamino-2-methylhept-3-enedioic acid

C8H14N2O4 — CID 22297949

IUPAC(E)-2,6-diamino-2-methylhept-3-enedioic acid
SMILESCC(N)(/C=C/CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O4/c1-8(10,7(13)14)4-2-3-5(9)6(11)12/h2,4-5H,3,9-10H2,1H3,(H,11,12)(H,13,14)/b4-2+
InChIKeyKZTBZMKHDWRBTP-DUXPYHPUSA-N
MW202.21 g/mol
LogP-0.85
Rot. Bonds5

About (E)-2,6-diamino-2-methylhept-3-enedioic acid

(E)-2,6-diamino-2-methylhept-3-enedioic acid (PubChem CID 22297949) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E)-2,6-diamino-2-methylhept-3-enedioic acid.

Molecular Properties

Compound Name(E)-2,6-diamino-2-methylhept-3-enedioic acid
PubChem CID22297949
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name(E)-2,6-diamino-2-methylhept-3-enedioic acid
SMILESCC(N)(/C=C/CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O4/c1-8(10,7(13)14)4-2-3-5(9)6(11)12/h2,4-5H,3,9-10H2,1H3,(H,11,12)(H,13,14)/b4-2+
InChIKeyKZTBZMKHDWRBTP-DUXPYHPUSA-N
XLogP-0.85
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid
CID 58150151
(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
(E)-2,6-diamino-2-methylhex-3-enoic acid
CID 22630107
(E)-2-amino-2-methylhept-3-enoic acid
CID 87097454
2,6-diamino-2-methylhex-3-enoic acid;dihydrochloride
CID 85044432
(Z,2S)-2-amino-5-iodopent-4-enoic acid
CID 92531833
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
2-amino-2-methylpent-3-enoic acid
CID 85212787
(2S)-2-amino-5-methylsulfonylpent-4-enoic acid
CID 174239098
(Z,3S,8S)-3,8-diaminodec-5-ene-2,9-dione
CID 166997414
2,6-diamino-6-methyl-5,7-dioxoheptanoic acid
CID 173288800

Frequently Asked Questions

What is the IUPAC name of (E)-2,6-diamino-2-methylhept-3-enedioic acid?
The IUPAC name of (E)-2,6-diamino-2-methylhept-3-enedioic acid (CID 22297949) is (E)-2,6-diamino-2-methylhept-3-enedioic acid.
What is the SMILES notation for (E)-2,6-diamino-2-methylhept-3-enedioic acid?
The canonical SMILES for (E)-2,6-diamino-2-methylhept-3-enedioic acid is CC(N)(/C=C/CC(N)C(=O)O)C(=O)O.
What is the InChIKey of (E)-2,6-diamino-2-methylhept-3-enedioic acid?
The InChIKey is KZTBZMKHDWRBTP-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-8(10,7(13)14)4-2-3-5(9)6(11)12/h2,4-5H,3,9-10H2,1H3,(H,11,12)(H,13,14)/b4-2+.
What are the key properties of (E)-2,6-diamino-2-methylhept-3-enedioic acid?
(E)-2,6-diamino-2-methylhept-3-enedioic acid has a molecular weight of 202.21 g/mol, XLogP of -0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6-diamino-2-methylhept-3-enedioic acid is sourced from PubChem (CID 22297949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).