(E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid

C13H25NO3 — CID 55236913

IUPAC(E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid
SMILESCCC(CC)N(CCOC)C/C(C)=C/C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-12(6-2)14(7-8-17-4)10-11(3)9-13(15)16/h9,12H,5-8,10H2,1-4H3,(H,15,16)/b11-9+
InChIKeyPUZJIQLFTMVCMK-PKNBQFBNSA-N
MW243.35 g/mol
LogP2.15
Rot. Bonds9

About (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid

(E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid (PubChem CID 55236913) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid
PubChem CID55236913
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid
SMILESCCC(CC)N(CCOC)C/C(C)=C/C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-12(6-2)14(7-8-17-4)10-11(3)9-13(15)16/h9,12H,5-8,10H2,1-4H3,(H,15,16)/b11-9+
InChIKeyPUZJIQLFTMVCMK-PKNBQFBNSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[2-methoxyethyl(pentan-3-yl)amino]propan-2-one
CID 107507210
2-[2-aminoethyl(pentan-3-yl)amino]-N-(2-methoxyethyl)acetamide
CID 63763709
N-(2-methoxyethyl)-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-pentan-3-ylamino]acetamide
CID 55640369
(E)-4-(2-methoxyethoxy)-3-methylbut-2-enoic acid
CID 63775244
ethyl 3-[2-methoxyethyl(pentan-3-yl)amino]propanoate
CID 55004372
4-[2-methoxyethyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63054663
2-[1-methoxybutan-2-yl(prop-2-enyl)amino]acetic acid
CID 79285042
4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid
CID 77074741
2-[4-methoxybutan-2-yl(2-methoxyethyl)amino]acetic acid
CID 65067403
3-methyl-4-[methyl(3-methylbutan-2-yl)amino]but-2-enoic acid
CID 77006368
2-[2-methoxyethyl(pentan-3-yl)amino]-2-methylpropanoic acid
CID 114996787
4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
CID 77005970

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid (CID 55236913) is (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid is CCC(CC)N(CCOC)C/C(C)=C/C(=O)O.
What is the InChIKey of (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid?
The InChIKey is PUZJIQLFTMVCMK-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-12(6-2)14(7-8-17-4)10-11(3)9-13(15)16/h9,12H,5-8,10H2,1-4H3,(H,15,16)/b11-9+.
What are the key properties of (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid?
(E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 55236913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).