(E)-4,4-diamino-2-methylbut-2-enoic acid

C5H10N2O2 — CID 122514989

IUPAC(E)-4,4-diamino-2-methylbut-2-enoic acid
SMILESC/C(=C\C(N)N)C(=O)O
InChIInChI=1S/C5H10N2O2/c1-3(5(8)9)2-4(6)7/h2,4H,6-7H2,1H3,(H,8,9)/b3-2+
InChIKeyQQWRQEOBLCXQSH-NSCUHMNNSA-N
MW130.15 g/mol
LogP-0.74
Rot. Bonds2

About (E)-4,4-diamino-2-methylbut-2-enoic acid

(E)-4,4-diamino-2-methylbut-2-enoic acid (PubChem CID 122514989) has the molecular formula C5H10N2O2 and a molecular weight of 130.15 g/mol. Its IUPAC name is (E)-4,4-diamino-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-diamino-2-methylbut-2-enoic acid
PubChem CID122514989
Molecular FormulaC5H10N2O2
Molecular Weight130.15 g/mol
Exact Mass130.07
IUPAC Name(E)-4,4-diamino-2-methylbut-2-enoic acid
SMILESC/C(=C\C(N)N)C(=O)O
InChIInChI=1S/C5H10N2O2/c1-3(5(8)9)2-4(6)7/h2,4H,6-7H2,1H3,(H,8,9)/b3-2+
InChIKeyQQWRQEOBLCXQSH-NSCUHMNNSA-N
XLogP-0.74
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 5-0.74
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

(E)-4-amino-2,5-dimethylhex-2-enoic acid
CID 22922617
5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid
CID 174842658
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid
CID 87558406
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
2-methylbut-2-enoic acid;silane
CID 173038853

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-diamino-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4,4-diamino-2-methylbut-2-enoic acid (CID 122514989) is (E)-4,4-diamino-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4,4-diamino-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4,4-diamino-2-methylbut-2-enoic acid is C/C(=C\C(N)N)C(=O)O.
What is the InChIKey of (E)-4,4-diamino-2-methylbut-2-enoic acid?
The InChIKey is QQWRQEOBLCXQSH-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H10N2O2/c1-3(5(8)9)2-4(6)7/h2,4H,6-7H2,1H3,(H,8,9)/b3-2+.
What are the key properties of (E)-4,4-diamino-2-methylbut-2-enoic acid?
(E)-4,4-diamino-2-methylbut-2-enoic acid has a molecular weight of 130.15 g/mol, XLogP of -0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-diamino-2-methylbut-2-enoic acid is sourced from PubChem (CID 122514989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).