(Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid

C9H15NO3 — CID 39847578

IUPAC(Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid
SMILESCCCCNC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-10-9(13)7(2)6-8(11)12/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12)/b7-6-
InChIKeyAVXGPGGTPHKQBR-SREVYHEPSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds5

About (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid

(Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 39847578) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid
PubChem CID39847578
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid
SMILESCCCCNC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-10-9(13)7(2)6-8(11)12/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12)/b7-6-
InChIKeyAVXGPGGTPHKQBR-SREVYHEPSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid (CID 39847578) is (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid is CCCCNC(=O)/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is AVXGPGGTPHKQBR-SREVYHEPSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-5-10-9(13)7(2)6-8(11)12/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12)/b7-6-.
What are the key properties of (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 39847578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).