2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid

C8H16N2O4 — CID 103245375

IUPAC2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid
SMILESCCOC(=O)CCNCC(N)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-2-14-7(11)3-4-10-5-6(9)8(12)13/h6,10H,2-5,9H2,1H3,(H,12,13)
InChIKeyBWAWCBQTNXIGDF-UHFFFAOYSA-N
MW204.23 g/mol
LogP-1.06
Rot. Bonds7

About 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid

2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid (PubChem CID 103245375) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid
PubChem CID103245375
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid
SMILESCCOC(=O)CCNCC(N)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-2-14-7(11)3-4-10-5-6(9)8(12)13/h6,10H,2-5,9H2,1H3,(H,12,13)
InChIKeyBWAWCBQTNXIGDF-UHFFFAOYSA-N
XLogP-1.06
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838
ethyl 3-hydroxy-4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 103240342
2-amino-3-[[3-(2-methoxyethylamino)-3-oxopropyl]amino]propanoic acid
CID 103263247
2-amino-3-(3-propoxypropylamino)propanoic acid
CID 82947080
ethyl 3-(2-ethoxyethylamino)propanoate
CID 43591020
2-amino-6-ethoxy-4,6-dioxohexanoic acid
CID 58922019
ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate
CID 62625377
ethyl 3-[(3-cyclopentyl-2-hydroxypropyl)amino]propanoate
CID 103157624
ethyl 3-(octylamino)propanoate
CID 46318537
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324
2-[[(3-ethoxy-3-oxopropyl)carbamoylamino]methyl]butanoic acid
CID 65221683
ethyl 3-(methylamino)propanoate;methane
CID 159702101

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid?
The IUPAC name of 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid (CID 103245375) is 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid is CCOC(=O)CCNCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid?
The InChIKey is BWAWCBQTNXIGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-2-14-7(11)3-4-10-5-6(9)8(12)13/h6,10H,2-5,9H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid?
2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid has a molecular weight of 204.23 g/mol, XLogP of -1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid is sourced from PubChem (CID 103245375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).