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

C9H13NO2 — CID 103267080

IUPAC(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
SMILESC#CC(C)NC/C=C(/C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-4-8(3)10-6-5-7(2)9(11)12/h1,5,8,10H,6H2,2-3H3,(H,11,12)/b7-5-
InChIKeyDHWKLJBCXNFAMJ-ALCCZGGFSA-N
MW167.21 g/mol
LogP0.63
Rot. Bonds4

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

(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid (PubChem CID 103267080) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
PubChem CID103267080
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
SMILESC#CC(C)NC/C=C(/C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-4-8(3)10-6-5-7(2)9(11)12/h1,5,8,10H,6H2,2-3H3,(H,11,12)/b7-5-
InChIKeyDHWKLJBCXNFAMJ-ALCCZGGFSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.63
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-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid
CID 103264552
(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
CID 103250727
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240177
(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid
CID 103252380
(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid
CID 103252852
2-[[(2S)-but-3-yn-2-yl]amino]acetic acid
CID 135221499
(Z)-4-[1-(4-fluorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103244269
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
CID 103257177
(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid
CID 103244192
(Z)-4-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-methylbut-2-enoic acid
CID 103262873
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid (CID 103267080) is (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid is C#CC(C)NC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid?
The InChIKey is DHWKLJBCXNFAMJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(3)10-6-5-7(2)9(11)12/h1,5,8,10H,6H2,2-3H3,(H,11,12)/b7-5-.
What are the key properties of (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid?
(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid has a molecular weight of 167.21 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103267080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).