2-(diphosphonoamino)-3-methylbutanedioic acid

C5H11NO10P2 — CID 20556517

IUPAC2-(diphosphonoamino)-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)N(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H11NO10P2/c1-2(4(7)8)3(5(9)10)6(17(11,12)13)18(14,15)16/h2-3H,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyPSLFJCCDSGHCPG-UHFFFAOYSA-N
MW307.09 g/mol
LogP-1.35
Rot. Bonds6

About 2-(diphosphonoamino)-3-methylbutanedioic acid

2-(diphosphonoamino)-3-methylbutanedioic acid (PubChem CID 20556517) has the molecular formula C5H11NO10P2 and a molecular weight of 307.09 g/mol. Its IUPAC name is 2-(diphosphonoamino)-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-(diphosphonoamino)-3-methylbutanedioic acid
PubChem CID20556517
Molecular FormulaC5H11NO10P2
Molecular Weight307.09 g/mol
Exact Mass306.99
IUPAC Name2-(diphosphonoamino)-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)N(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H11NO10P2/c1-2(4(7)8)3(5(9)10)6(17(11,12)13)18(14,15)16/h2-3H,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyPSLFJCCDSGHCPG-UHFFFAOYSA-N
XLogP-1.35
TPSA192.90 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.09
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phosphonopentanedioic acid
CID 19107762
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid
CID 173158214
(2R,3R)-2-methyl-3-methylsulfanylbutanoic acid
CID 55303462
aminophosphonic acid;(2R)-2-aminopropanoic acid
CID 118047649
2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
CID 87492014
6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid
CID 58609437
(2S,3S)-3-hydroxy-2-(trideuteriomethyl)butanoic acid
CID 169441958
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250
potassium;dihydrogen phosphate;2-hydroxypropanoic acid
CID 174779739
2,3-bis(dimethylamino)butanoic acid
CID 23346831
(2R,3R)-2-(dimethylamino)-3-hydroxybutanoic acid
CID 131877082

Frequently Asked Questions

What is the IUPAC name of 2-(diphosphonoamino)-3-methylbutanedioic acid?
The IUPAC name of 2-(diphosphonoamino)-3-methylbutanedioic acid (CID 20556517) is 2-(diphosphonoamino)-3-methylbutanedioic acid.
What is the SMILES notation for 2-(diphosphonoamino)-3-methylbutanedioic acid?
The canonical SMILES for 2-(diphosphonoamino)-3-methylbutanedioic acid is CC(C(=O)O)C(C(=O)O)N(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-(diphosphonoamino)-3-methylbutanedioic acid?
The InChIKey is PSLFJCCDSGHCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO10P2/c1-2(4(7)8)3(5(9)10)6(17(11,12)13)18(14,15)16/h2-3H,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16).
What are the key properties of 2-(diphosphonoamino)-3-methylbutanedioic acid?
2-(diphosphonoamino)-3-methylbutanedioic acid has a molecular weight of 307.09 g/mol, XLogP of -1.35, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphosphonoamino)-3-methylbutanedioic acid is sourced from PubChem (CID 20556517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).