butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid

C21H40N2O3 — CID 142986709

IUPACbutane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid
SMILESCCC/C=C(\C=C(/NC)C(=O)N(CCC)C(C)CC)C(=O)O.CCCC
InChIInChI=1S/C17H30N2O3.C4H10/c1-6-9-10-14(17(21)22)12-15(18-5)16(20)19(11-7-2)13(4)8-3;1-3-4-2/h10,12-13,18H,6-9,11H2,1-5H3,(H,21,22);3-4H2,1-2H3/b14-10+,15-12-;
InChIKeyDOVZSQNTGZDDQE-BUOGFPJDSA-N
MW368.56 g/mol
LogP4.74
Rot. Bonds11

About butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid

butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid (PubChem CID 142986709) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid.

Molecular Properties

Compound Namebutane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid
PubChem CID142986709
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Namebutane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid
SMILESCCC/C=C(\C=C(/NC)C(=O)N(CCC)C(C)CC)C(=O)O.CCCC
InChIInChI=1S/C17H30N2O3.C4H10/c1-6-9-10-14(17(21)22)12-15(18-5)16(20)19(11-7-2)13(4)8-3;1-3-4-2/h10,12-13,18H,6-9,11H2,1-5H3,(H,21,22);3-4H2,1-2H3/b14-10+,15-12-;
InChIKeyDOVZSQNTGZDDQE-BUOGFPJDSA-N
XLogP4.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid?
The IUPAC name of butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid (CID 142986709) is butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid.
What is the SMILES notation for butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid?
The canonical SMILES for butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid is CCC/C=C(\C=C(/NC)C(=O)N(CCC)C(C)CC)C(=O)O.CCCC.
What is the InChIKey of butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid?
The InChIKey is DOVZSQNTGZDDQE-BUOGFPJDSA-N. The full InChI is InChI=1S/C17H30N2O3.C4H10/c1-6-9-10-14(17(21)22)12-15(18-5)16(20)19(11-7-2)13(4)8-3;1-3-4-2/h10,12-13,18H,6-9,11H2,1-5H3,(H,21,22);3-4H2,1-2H3/b14-10+,15-12-;.
What are the key properties of butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid?
butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid has a molecular weight of 368.56 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-2-[(Z)-3-[butan-2-yl(propyl)amino]-2-(methylamino)-3-oxoprop-1-enyl]hex-2-enoic acid is sourced from PubChem (CID 142986709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).