2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid

C17H29NO6 — CID 146471479

IUPAC2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid
SMILESC=CCCC(=O)N(C)C(COCC(C)OC1CCCCO1)C(=O)O
InChIInChI=1S/C17H29NO6/c1-4-5-8-15(19)18(3)14(17(20)21)12-22-11-13(2)24-16-9-6-7-10-23-16/h4,13-14,16H,1,5-12H2,2-3H3,(H,20,21)
InChIKeyHWYBDHQWXSDZSB-UHFFFAOYSA-N
MW343.42 g/mol
LogP1.81
Rot. Bonds11

About 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid

2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid (PubChem CID 146471479) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid.

Molecular Properties

Compound Name2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid
PubChem CID146471479
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid
SMILESC=CCCC(=O)N(C)C(COCC(C)OC1CCCCO1)C(=O)O
InChIInChI=1S/C17H29NO6/c1-4-5-8-15(19)18(3)14(17(20)21)12-22-11-13(2)24-16-9-6-7-10-23-16/h4,13-14,16H,1,5-12H2,2-3H3,(H,20,21)
InChIKeyHWYBDHQWXSDZSB-UHFFFAOYSA-N
XLogP1.81
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]propanoic acid
CID 146471463
(2S)-2-hept-6-en-2-yloxyoxane
CID 139755185
(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
CID 10634810
3-(oxan-2-yloxy)butanoic acid
CID 14279636
N-methyl-1-[2-(oxan-2-yloxy)propoxy]propan-2-amine
CID 146517545
2-(oxan-2-yloxy)propanoic acid
CID 542280
(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid
CID 154928929
2-[1,3-bis(but-3-enoxy)propan-2-yloxy]oxane
CID 177262162
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
2-butan-2-yloxyoxane
CID 559028
2-[9H-fluoren-9-ylmethoxycarbonyl(oxan-2-yl)amino]-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoic acid
CID 166790046
(3R)-3-[(2R)-oxan-2-yl]oxybutan-1-amine
CID 98010101

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid?
The IUPAC name of 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid (CID 146471479) is 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid.
What is the SMILES notation for 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid?
The canonical SMILES for 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid is C=CCCC(=O)N(C)C(COCC(C)OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid?
The InChIKey is HWYBDHQWXSDZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-4-5-8-15(19)18(3)14(17(20)21)12-22-11-13(2)24-16-9-6-7-10-23-16/h4,13-14,16H,1,5-12H2,2-3H3,(H,20,21).
What are the key properties of 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid?
2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid has a molecular weight of 343.42 g/mol, XLogP of 1.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pent-4-enoyl)amino]-3-[2-(oxan-2-yloxy)propoxy]propanoic acid is sourced from PubChem (CID 146471479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).