(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid

C12H23NO2 — CID 103250727

IUPAC(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
SMILESCCC(CC)C(C)NC/C=C(/C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-5-11(6-2)10(4)13-8-7-9(3)12(14)15/h7,10-11,13H,5-6,8H2,1-4H3,(H,14,15)/b9-7-
InChIKeyIJNPQTABGWLSIO-CLFYSBASSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds7

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

(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid (PubChem CID 103250727) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
PubChem CID103250727
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
SMILESCCC(CC)C(C)NC/C=C(/C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-5-11(6-2)10(4)13-8-7-9(3)12(14)15/h7,10-11,13H,5-6,8H2,1-4H3,(H,14,15)/b9-7-
InChIKeyIJNPQTABGWLSIO-CLFYSBASSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid
CID 103264552
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid
CID 103252852
N-[(E)-but-2-enyl]-3-ethylpentan-2-amine
CID 104578151
(Z)-4-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-methylbut-2-enoic acid
CID 103262873
2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid
CID 103250756
(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid
CID 103244192
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid (CID 103250727) is (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid is CCC(CC)C(C)NC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid?
The InChIKey is IJNPQTABGWLSIO-CLFYSBASSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-11(6-2)10(4)13-8-7-9(3)12(14)15/h7,10-11,13H,5-6,8H2,1-4H3,(H,14,15)/b9-7-.
What are the key properties of (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid?
(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103250727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).