(Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid

C10H17NO3 — CID 139663115

IUPAC(Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C10H17NO3/c1-5-10(3,4)11-9(14)7(2)6-8(12)13/h6H,5H2,1-4H3,(H,11,14)(H,12,13)/b7-6-
InChIKeySMCYSGBYLPMCCD-SREVYHEPSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds4

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

(Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 139663115) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID139663115
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C10H17NO3/c1-5-10(3,4)11-9(14)7(2)6-8(12)13/h6H,5H2,1-4H3,(H,11,14)(H,12,13)/b7-6-
InChIKeySMCYSGBYLPMCCD-SREVYHEPSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
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)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid (CID 139663115) is (Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid is CCC(C)(C)NC(=O)/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is SMCYSGBYLPMCCD-SREVYHEPSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-10(3,4)11-9(14)7(2)6-8(12)13/h6H,5H2,1-4H3,(H,11,14)(H,12,13)/b7-6-.
What are the key properties of (Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
(Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 139663115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).