(Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid

C12H22N2O3 — CID 55169074

IUPAC(Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCCN(C)C(C)C
InChIInChI=1S/C12H22N2O3/c1-8(2)14(5)7-6-13-11(15)9(3)10(4)12(16)17/h8H,6-7H2,1-5H3,(H,13,15)(H,16,17)/b10-9-
InChIKeyNPRRESFCBFSZKA-KTKRTIGZSA-N
MW242.32 g/mol
LogP0.86
Rot. Bonds6

About (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid

(Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 55169074) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID55169074
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCCN(C)C(C)C
InChIInChI=1S/C12H22N2O3/c1-8(2)14(5)7-6-13-11(15)9(3)10(4)12(16)17/h8H,6-7H2,1-5H3,(H,13,15)(H,16,17)/b10-9-
InChIKeyNPRRESFCBFSZKA-KTKRTIGZSA-N
XLogP0.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid (CID 55169074) is (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NCCN(C)C(C)C.
What is the InChIKey of (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is NPRRESFCBFSZKA-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)14(5)7-6-13-11(15)9(3)10(4)12(16)17/h8H,6-7H2,1-5H3,(H,13,15)(H,16,17)/b10-9-.
What are the key properties of (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55169074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).