(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid

C12H23NO3 — CID 103253623

IUPAC(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
SMILESCCCC(COC)NC/C=C(/CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-6-11(9-16-3)13-8-7-10(5-2)12(14)15/h7,11,13H,4-6,8-9H2,1-3H3,(H,14,15)/b10-7-
InChIKeyCHCPRHYHXZADHE-YFHOEESVSA-N
MW229.32 g/mol
LogP1.81
Rot. Bonds9

About (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid

(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid (PubChem CID 103253623) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
PubChem CID103253623
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
SMILESCCCC(COC)NC/C=C(/CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-6-11(9-16-3)13-8-7-10(5-2)12(14)15/h7,11,13H,4-6,8-9H2,1-3H3,(H,14,15)/b10-7-
InChIKeyCHCPRHYHXZADHE-YFHOEESVSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
CID 106162226
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
methyl N-(1-methoxypentan-2-yl)carbamate
CID 116656283
(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid
CID 106115815
methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
CID 106231927
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid (CID 103253623) is (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid is CCCC(COC)NC/C=C(/CC)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid?
The InChIKey is CHCPRHYHXZADHE-YFHOEESVSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-11(9-16-3)13-8-7-10(5-2)12(14)15/h7,11,13H,4-6,8-9H2,1-3H3,(H,14,15)/b10-7-.
What are the key properties of (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid?
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103253623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).