3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid

C8H17NO8S — CID 89422112

IUPAC3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
SMILESO=C(O)CCNCCC(=O)O.O=S(=O)(O)CCO
InChIInChI=1S/C6H11NO4.C2H6O4S/c8-5(9)1-3-7-4-2-6(10)11;3-1-2-7(4,5)6/h7H,1-4H2,(H,8,9)(H,10,11);3H,1-2H2,(H,4,5,6)
InChIKeyRTRTVQIVWNSDSN-UHFFFAOYSA-N
MW287.29 g/mol
LogP-1.61
Rot. Bonds8

About 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid

3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid (PubChem CID 89422112) has the molecular formula C8H17NO8S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
PubChem CID89422112
Molecular FormulaC8H17NO8S
Molecular Weight287.29 g/mol
Exact Mass287.07
IUPAC Name3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
SMILESO=C(O)CCNCCC(=O)O.O=S(=O)(O)CCO
InChIInChI=1S/C6H11NO4.C2H6O4S/c8-5(9)1-3-7-4-2-6(10)11;3-1-2-7(4,5)6/h7H,1-4H2,(H,8,9)(H,10,11);3H,1-2H2,(H,4,5,6)
InChIKeyRTRTVQIVWNSDSN-UHFFFAOYSA-N
XLogP-1.61
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 172719967
CID 172719967
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
3-[[5-(2-hydroxyethylamino)pentylamino]methylamino]propanoic acid
CID 18696256
2-hydroxyethanesulfonic acid;silver
CID 87209091
lithium;hydride;2-hydroxyethanesulfonic acid
CID 173041120
sodium;carbanide;2-hydroxyethanesulfonic acid
CID 134208843
sodium;hydride;2-hydroxyethanesulfonic acid
CID 173006152
2-(2-hydroxyethylamino)ethanol;3-(tetradecylamino)propanoic acid
CID 6455032
2-(16-sulfohexadecylamino)acetic acid
CID 22833417
acetamide;2-hydroxyethanesulfonic acid
CID 174595105
3-(2-iodoethylamino)propanoic acid
CID 121405538
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid?
The IUPAC name of 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid (CID 89422112) is 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid?
The canonical SMILES for 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid is O=C(O)CCNCCC(=O)O.O=S(=O)(O)CCO.
What is the InChIKey of 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid?
The InChIKey is RTRTVQIVWNSDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C2H6O4S/c8-5(9)1-3-7-4-2-6(10)11;3-1-2-7(4,5)6/h7H,1-4H2,(H,8,9)(H,10,11);3H,1-2H2,(H,4,5,6).
What are the key properties of 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid?
3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid has a molecular weight of 287.29 g/mol, XLogP of -1.61, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 89422112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).