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

C9H16N2O5 — CID 21115401

IUPAC3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid
SMILESNC(=O)CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H16N2O5/c10-7(12)1-4-11(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H2,10,12)(H,13,14)(H,15,16)
InChIKeyFERRUNUNMBHTNS-UHFFFAOYSA-N
MW232.24 g/mol
LogP-0.89
Rot. Bonds9

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

3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid (PubChem CID 21115401) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid
PubChem CID21115401
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid
SMILESNC(=O)CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H16N2O5/c10-7(12)1-4-11(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H2,10,12)(H,13,14)(H,15,16)
InChIKeyFERRUNUNMBHTNS-UHFFFAOYSA-N
XLogP-0.89
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid?
The IUPAC name of 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid (CID 21115401) is 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid is NC(=O)CCN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid?
The InChIKey is FERRUNUNMBHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c10-7(12)1-4-11(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H2,10,12)(H,13,14)(H,15,16).
What are the key properties of 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid?
3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of -0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid is sourced from PubChem (CID 21115401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).