2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid

C9H17NO5 — CID 81076376

IUPAC2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
SMILESCCOCCC(=O)NC(COC)C(=O)O
InChIInChI=1S/C9H17NO5/c1-3-15-5-4-8(11)10-7(6-14-2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyQXLHWPUNXSDUBR-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.37
Rot. Bonds8

About 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid

2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid (PubChem CID 81076376) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
PubChem CID81076376
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
SMILESCCOCCC(=O)NC(COC)C(=O)O
InChIInChI=1S/C9H17NO5/c1-3-15-5-4-8(11)10-7(6-14-2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyQXLHWPUNXSDUBR-UHFFFAOYSA-N
XLogP-0.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
(2R)-2-(3-ethoxypropanoylamino)-3-hydroxypropanoic acid
CID 80750602
(2S)-5-amino-2-(3-ethoxypropanoylamino)-5-oxopentanoic acid
CID 62591193
3-methoxy-2-(octanoylamino)propanoic acid
CID 81077297
3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 81080047
2-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081493
2-(3-methoxypropanoylamino)pentanoic acid
CID 62589483
(2R)-3-hydroxy-2-(3-propoxypropanoylamino)propanoic acid
CID 80750974
(2S)-2-(4-ethoxybutanoylamino)pentanoic acid
CID 107564387
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
CID 107820770
(2S)-3-methoxy-2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 89002715
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid (CID 81076376) is 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid is CCOCCC(=O)NC(COC)C(=O)O.
What is the InChIKey of 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid?
The InChIKey is QXLHWPUNXSDUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-3-15-5-4-8(11)10-7(6-14-2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid?
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid has a molecular weight of 219.24 g/mol, XLogP of -0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81076376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).