2-(3-phosphonopropylamino)acetic acid

C5H12NO5P — CID 19801605

IUPAC2-(3-phosphonopropylamino)acetic acid
SMILESO=C(O)CNCCCP(=O)(O)O
InChIInChI=1S/C5H12NO5P/c7-5(8)4-6-2-1-3-12(9,10)11/h6H,1-4H2,(H,7,8)(H2,9,10,11)
InChIKeyKZMNPRNCJFFNRZ-UHFFFAOYSA-N
MW197.13 g/mol
LogP-0.77
Rot. Bonds6

About 2-(3-phosphonopropylamino)acetic acid

2-(3-phosphonopropylamino)acetic acid (PubChem CID 19801605) has the molecular formula C5H12NO5P and a molecular weight of 197.13 g/mol. Its IUPAC name is 2-(3-phosphonopropylamino)acetic acid.

Molecular Properties

Compound Name2-(3-phosphonopropylamino)acetic acid
PubChem CID19801605
Molecular FormulaC5H12NO5P
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name2-(3-phosphonopropylamino)acetic acid
SMILESO=C(O)CNCCCP(=O)(O)O
InChIInChI=1S/C5H12NO5P/c7-5(8)4-6-2-1-3-12(9,10)11/h6H,1-4H2,(H,7,8)(H2,9,10,11)
InChIKeyKZMNPRNCJFFNRZ-UHFFFAOYSA-N
XLogP-0.77
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phosphonopropylamino)acetic acid?
The IUPAC name of 2-(3-phosphonopropylamino)acetic acid (CID 19801605) is 2-(3-phosphonopropylamino)acetic acid.
What is the SMILES notation for 2-(3-phosphonopropylamino)acetic acid?
The canonical SMILES for 2-(3-phosphonopropylamino)acetic acid is O=C(O)CNCCCP(=O)(O)O.
What is the InChIKey of 2-(3-phosphonopropylamino)acetic acid?
The InChIKey is KZMNPRNCJFFNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO5P/c7-5(8)4-6-2-1-3-12(9,10)11/h6H,1-4H2,(H,7,8)(H2,9,10,11).
What are the key properties of 2-(3-phosphonopropylamino)acetic acid?
2-(3-phosphonopropylamino)acetic acid has a molecular weight of 197.13 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phosphonopropylamino)acetic acid is sourced from PubChem (CID 19801605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).