2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid

C8H26N4O9P2 — CID 173131478

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid
SMILESCP(=O)(O)CCC(N)C(=O)O.N.N.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C5H12NO4P.C3H8NO5P.2H3N/c1-11(9,10)3-2-4(6)5(7)8;5-3(6)1-4-2-10(7,8)9;;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);4H,1-2H2,(H,5,6)(H2,7,8,9);2*1H3
InChIKeyJUOIHAXLCBJDLT-UHFFFAOYSA-N
MW384.26 g/mol
LogP-1.19
Rot. Bonds8

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid (PubChem CID 173131478) has the molecular formula C8H26N4O9P2 and a molecular weight of 384.26 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid
PubChem CID173131478
Molecular FormulaC8H26N4O9P2
Molecular Weight384.26 g/mol
Exact Mass384.12
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid
SMILESCP(=O)(O)CCC(N)C(=O)O.N.N.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C5H12NO4P.C3H8NO5P.2H3N/c1-11(9,10)3-2-4(6)5(7)8;5-3(6)1-4-2-10(7,8)9;;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);4H,1-2H2,(H,5,6)(H2,7,8,9);2*1H3
InChIKeyJUOIHAXLCBJDLT-UHFFFAOYSA-N
XLogP-1.19
TPSA277.48 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.26
LogP ≤ 5-1.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane
CID 13034856
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 4794
sodium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;hydride
CID 173033369
azane;2-(phosphonomethylamino)acetic acid
CID 11615303
3-aminobutyl(methyl)phosphinic acid;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 88602394
potassium;azane;hydride;2-(phosphonomethylamino)acetic acid
CID 173095568
calcium;hydride;2-(phosphonomethylamino)acetic acid
CID 173098148
2-methoxyethanamine;2-(phosphonomethylamino)acetic acid
CID 88798173
(3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid
CID 155787758
2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid
CID 87279763
sodium (carboxymethylamino)methyl-hydroxyphosphinate
CID 23677848
2-amino-4-dimethoxyphosphorylbutanoic acid
CID 14607816

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid (CID 173131478) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid is CP(=O)(O)CCC(N)C(=O)O.N.N.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid?
The InChIKey is JUOIHAXLCBJDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO4P.C3H8NO5P.2H3N/c1-11(9,10)3-2-4(6)5(7)8;5-3(6)1-4-2-10(7,8)9;;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);4H,1-2H2,(H,5,6)(H2,7,8,9);2*1H3.
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid has a molecular weight of 384.26 g/mol, XLogP of -1.19, 8 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173131478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).