2-(4-phosphonobutylamino)acetic acid

C6H14NO5P — CID 19801585

IUPAC2-(4-phosphonobutylamino)acetic acid
SMILESO=C(O)CNCCCCP(=O)(O)O
InChIInChI=1S/C6H14NO5P/c8-6(9)5-7-3-1-2-4-13(10,11)12/h7H,1-5H2,(H,8,9)(H2,10,11,12)
InChIKeyDMRIXISDZVVFOP-UHFFFAOYSA-N
MW211.15 g/mol
LogP-0.38
Rot. Bonds7

About 2-(4-phosphonobutylamino)acetic acid

2-(4-phosphonobutylamino)acetic acid (PubChem CID 19801585) has the molecular formula C6H14NO5P and a molecular weight of 211.15 g/mol. Its IUPAC name is 2-(4-phosphonobutylamino)acetic acid.

Molecular Properties

Compound Name2-(4-phosphonobutylamino)acetic acid
PubChem CID19801585
Molecular FormulaC6H14NO5P
Molecular Weight211.15 g/mol
Exact Mass211.06
IUPAC Name2-(4-phosphonobutylamino)acetic acid
SMILESO=C(O)CNCCCCP(=O)(O)O
InChIInChI=1S/C6H14NO5P/c8-6(9)5-7-3-1-2-4-13(10,11)12/h7H,1-5H2,(H,8,9)(H2,10,11,12)
InChIKeyDMRIXISDZVVFOP-UHFFFAOYSA-N
XLogP-0.38
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.15
LogP ≤ 5-0.38
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-(4-phosphonobutylamino)acetic acid?
The IUPAC name of 2-(4-phosphonobutylamino)acetic acid (CID 19801585) is 2-(4-phosphonobutylamino)acetic acid.
What is the SMILES notation for 2-(4-phosphonobutylamino)acetic acid?
The canonical SMILES for 2-(4-phosphonobutylamino)acetic acid is O=C(O)CNCCCCP(=O)(O)O.
What is the InChIKey of 2-(4-phosphonobutylamino)acetic acid?
The InChIKey is DMRIXISDZVVFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO5P/c8-6(9)5-7-3-1-2-4-13(10,11)12/h7H,1-5H2,(H,8,9)(H2,10,11,12).
What are the key properties of 2-(4-phosphonobutylamino)acetic acid?
2-(4-phosphonobutylamino)acetic acid has a molecular weight of 211.15 g/mol, XLogP of -0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phosphonobutylamino)acetic acid is sourced from PubChem (CID 19801585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).