2-[[(E)-but-2-enyl]-methylamino]propanedioic acid

C8H13NO4 — CID 172778967

IUPAC2-[[(E)-but-2-enyl]-methylamino]propanedioic acid
SMILESC/C=C/CN(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-3-4-5-9(2)6(7(10)11)8(12)13/h3-4,6H,5H2,1-2H3,(H,10,11)(H,12,13)/b4-3+
InChIKeyNZMOXJXSEPLQJR-ONEGZZNKSA-N
MW187.19 g/mol
LogP0.03
Rot. Bonds5

About 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid

2-[[(E)-but-2-enyl]-methylamino]propanedioic acid (PubChem CID 172778967) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]-methylamino]propanedioic acid
PubChem CID172778967
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[[(E)-but-2-enyl]-methylamino]propanedioic acid
SMILESC/C=C/CN(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-3-4-5-9(2)6(7(10)11)8(12)13/h3-4,6H,5H2,1-2H3,(H,10,11)(H,12,13)/b4-3+
InChIKeyNZMOXJXSEPLQJR-ONEGZZNKSA-N
XLogP0.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-chloroprop-2-enyl]-methylamino]propanoic acid
CID 62637426
N-but-2-enyl-N-methylbut-2-en-1-amine
CID 91131221
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
2-bromohex-4-enoic acid
CID 57026294
4-[butan-2-yl(methyl)amino]but-2-enoic acid
CID 76941134
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
methyl 3-[but-2-enyl(methyl)amino]-2-methylpropanoate
CID 76886619
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
(E,2R)-2-ethylhex-4-enoic acid
CID 11579146
CID 131873910
CID 131873910
(2S)-3-hydroxy-2-[methyl(3-phosphonoprop-2-enyl)amino]propanoic acid
CID 173088955

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid?
The IUPAC name of 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid (CID 172778967) is 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid.
What is the SMILES notation for 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid?
The canonical SMILES for 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid is C/C=C/CN(C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid?
The InChIKey is NZMOXJXSEPLQJR-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-5-9(2)6(7(10)11)8(12)13/h3-4,6H,5H2,1-2H3,(H,10,11)(H,12,13)/b4-3+.
What are the key properties of 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid?
2-[[(E)-but-2-enyl]-methylamino]propanedioic acid has a molecular weight of 187.19 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]-methylamino]propanedioic acid is sourced from PubChem (CID 172778967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).