(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid

C11H17NO2 — CID 103264552

IUPAC(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid
SMILESC#CCC(CC)NC/C=C(/C)C(=O)O
InChIInChI=1S/C11H17NO2/c1-4-6-10(5-2)12-8-7-9(3)11(13)14/h1,7,10,12H,5-6,8H2,2-3H3,(H,13,14)/b9-7-
InChIKeyMZQBCJNYGOXPAA-CLFYSBASSA-N
MW195.26 g/mol
LogP1.41
Rot. Bonds6

About (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid

(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid (PubChem CID 103264552) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid
PubChem CID103264552
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid
SMILESC#CCC(CC)NC/C=C(/C)C(=O)O
InChIInChI=1S/C11H17NO2/c1-4-6-10(5-2)12-8-7-9(3)11(13)14/h1,7,10,12H,5-6,8H2,2-3H3,(H,13,14)/b9-7-
InChIKeyMZQBCJNYGOXPAA-CLFYSBASSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
(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)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid
CID 103252380
N-ethylhex-5-yn-3-amine
CID 62233887
methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103268348
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid
CID 103244192
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid
CID 103252852
(Z)-4-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-methylbut-2-enoic acid
CID 103262873
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid (CID 103264552) is (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid is C#CCC(CC)NC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid?
The InChIKey is MZQBCJNYGOXPAA-CLFYSBASSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-6-10(5-2)12-8-7-9(3)11(13)14/h1,7,10,12H,5-6,8H2,2-3H3,(H,13,14)/b9-7-.
What are the key properties of (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid?
(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid has a molecular weight of 195.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103264552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).