3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid

C18H34N2O4 — CID 142382442

IUPAC3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid
SMILESCC=CC(CC)OCCC(CC)(CC)C(=O)NCC(NC)C(=O)O
InChIInChI=1S/C18H34N2O4/c1-6-10-14(7-2)24-12-11-18(8-3,9-4)17(23)20-13-15(19-5)16(21)22/h6,10,14-15,19H,7-9,11-13H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyGVROZWHUEYQOJG-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.34
Rot. Bonds13

About 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid

3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid (PubChem CID 142382442) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid
PubChem CID142382442
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Name3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid
SMILESCC=CC(CC)OCCC(CC)(CC)C(=O)NCC(NC)C(=O)O
InChIInChI=1S/C18H34N2O4/c1-6-10-14(7-2)24-12-11-18(8-3,9-4)17(23)20-13-15(19-5)16(21)22/h6,10,14-15,19H,7-9,11-13H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyGVROZWHUEYQOJG-UHFFFAOYSA-N
XLogP2.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-hex-4-en-3-yl]oxy-N-methylmethanamine
CID 138727203
ethane;2-(methylamino)butanoic acid
CID 91558033
ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid
CID 145216550
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
(2S)-2-(methylamino)-3-propoxypropanoic acid
CID 142490785
(2R)-3-(3-aminopropanoylamino)-2-(methylamino)propanoic acid
CID 121428706
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
CID 59874884
methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
CID 100950695
(2R)-2-(methylamino)pentanoic acid
CID 15677248
3-chloro-2-(methylamino)propanoic acid;hydrochloride
CID 88507294
(E)-2-ethylpent-3-enoic acid
CID 12678748
2-(methylamino)-4-pentoxybutanoic acid
CID 63034607

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid (CID 142382442) is 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid is CC=CC(CC)OCCC(CC)(CC)C(=O)NCC(NC)C(=O)O.
What is the InChIKey of 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid?
The InChIKey is GVROZWHUEYQOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-6-10-14(7-2)24-12-11-18(8-3,9-4)17(23)20-13-15(19-5)16(21)22/h6,10,14-15,19H,7-9,11-13H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid?
3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid has a molecular weight of 342.48 g/mol, XLogP of 2.34, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-diethyl-4-hex-4-en-3-yloxybutanoyl)amino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 142382442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).