3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol

C9H17NO5 — CID 90817797

IUPAC3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol
SMILESC=C(C)O.CC(O)C(=O)NCCC(=O)O
InChIInChI=1S/C6H11NO4.C3H6O/c1-4(8)6(11)7-3-2-5(9)10;1-3(2)4/h4,8H,2-3H2,1H3,(H,7,11)(H,9,10);4H,1H2,2H3
InChIKeyTXJCJCKXVKKCIC-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.04
Rot. Bonds4

About 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol

3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol (PubChem CID 90817797) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol.

Molecular Properties

Compound Name3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol
PubChem CID90817797
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol
SMILESC=C(C)O.CC(O)C(=O)NCCC(=O)O
InChIInChI=1S/C6H11NO4.C3H6O/c1-4(8)6(11)7-3-2-5(9)10;1-3(2)4/h4,8H,2-3H2,1H3,(H,7,11)(H,9,10);4H,1H2,2H3
InChIKeyTXJCJCKXVKKCIC-UHFFFAOYSA-N
XLogP0.04
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol?
The IUPAC name of 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol (CID 90817797) is 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol.
What is the SMILES notation for 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol?
The canonical SMILES for 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol is C=C(C)O.CC(O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol?
The InChIKey is TXJCJCKXVKKCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C3H6O/c1-4(8)6(11)7-3-2-5(9)10;1-3(2)4/h4,8H,2-3H2,1H3,(H,7,11)(H,9,10);4H,1H2,2H3.
What are the key properties of 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol?
3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol has a molecular weight of 219.24 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropanoylamino)propanoic acid;prop-1-en-2-ol is sourced from PubChem (CID 90817797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).