2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid

C12H21NO3 — CID 104862410

IUPAC2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCCC(C)(C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-6-7-12(4,5)13-10(14)8(2)9(3)11(15)16/h6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyNVBDATBJNOZNLQ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.10
Rot. Bonds5

About 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 104862410) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID104862410
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCCC(C)(C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-6-7-12(4,5)13-10(14)8(2)9(3)11(15)16/h6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyNVBDATBJNOZNLQ-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.10
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 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid (CID 104862410) is 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid is CCCC(C)(C)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is NVBDATBJNOZNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-12(4,5)13-10(14)8(2)9(3)11(15)16/h6-7H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-methylpentan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 104862410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).