(Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid

C8H13NO3 — CID 5356376

IUPAC(Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid
SMILESCC(C)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H13NO3/c1-6(2)5-9-7(10)3-4-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3-
InChIKeyXJSSNSHFQBQNBR-ARJAWSKDSA-N
MW171.20 g/mol
LogP0.40
Rot. Bonds4

About (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid

(Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid (PubChem CID 5356376) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid
PubChem CID5356376
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid
SMILESCC(C)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H13NO3/c1-6(2)5-9-7(10)3-4-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3-
InChIKeyXJSSNSHFQBQNBR-ARJAWSKDSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid (CID 5356376) is (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid is CC(C)CNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid?
The InChIKey is XJSSNSHFQBQNBR-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(2)5-9-7(10)3-4-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3-.
What are the key properties of (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid?
(Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methylpropylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5356376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).