(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid

C13H26N2O2 — CID 103244192

IUPAC(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC(CC(C)C)CN(C)C)C(=O)O
InChIInChI=1S/C13H26N2O2/c1-10(2)8-12(9-15(4)5)14-7-6-11(3)13(16)17/h6,10,12,14H,7-9H2,1-5H3,(H,16,17)/b11-6-
InChIKeyQPFXKOZWBZMHLG-WDZFZDKYSA-N
MW242.36 g/mol
LogP1.58
Rot. Bonds8

About (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid

(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid (PubChem CID 103244192) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid
PubChem CID103244192
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC(CC(C)C)CN(C)C)C(=O)O
InChIInChI=1S/C13H26N2O2/c1-10(2)8-12(9-15(4)5)14-7-6-11(3)13(16)17/h6,10,12,14H,7-9H2,1-5H3,(H,16,17)/b11-6-
InChIKeyQPFXKOZWBZMHLG-WDZFZDKYSA-N
XLogP1.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid with MolForge

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Related Compounds

1-N,1-N,4-trimethyl-2-N-prop-2-enylpentane-1,2-diamine
CID 62140508
5-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pentanoic acid
CID 103244197
(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid
CID 103252380
(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
CID 103267080
(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
CID 103250727
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 61059405
(Z)-4-[[3-(dimethylamino)-3-oxopropyl]amino]-2-methylbut-2-enoic acid
CID 103244699
(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid
CID 103264552
methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
CID 54963729
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
CID 103245112

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid (CID 103244192) is (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid is C/C(=C/CNC(CC(C)C)CN(C)C)C(=O)O.
What is the InChIKey of (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid?
The InChIKey is QPFXKOZWBZMHLG-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)8-12(9-15(4)5)14-7-6-11(3)13(16)17/h6,10,12,14H,7-9H2,1-5H3,(H,16,17)/b11-6-.
What are the key properties of (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid?
(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103244192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).