(4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid

C7H16N2O10P2 — CID 46931285

IUPAC(4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid
SMILESNC(=O)[C@](O)(CCC(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H16N2O10P2/c8-6(12)7(13,2-1-5(10)11)9(3-20(14,15)16)4-21(17,18)19/h13H,1-4H2,(H2,8,12)(H,10,11)(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1
InChIKeyAPUPGJVMNXNGGM-SSDOTTSWSA-N
MW350.16 g/mol
LogP-2.40
Rot. Bonds9

About (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid

(4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid (PubChem CID 46931285) has the molecular formula C7H16N2O10P2 and a molecular weight of 350.16 g/mol. Its IUPAC name is (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid
PubChem CID46931285
Molecular FormulaC7H16N2O10P2
Molecular Weight350.16 g/mol
Exact Mass350.03
IUPAC Name(4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid
SMILESNC(=O)[C@](O)(CCC(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H16N2O10P2/c8-6(12)7(13,2-1-5(10)11)9(3-20(14,15)16)4-21(17,18)19/h13H,1-4H2,(H2,8,12)(H,10,11)(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1
InChIKeyAPUPGJVMNXNGGM-SSDOTTSWSA-N
XLogP-2.40
TPSA218.92 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.16
LogP ≤ 5-2.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid
CID 74953564
(2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid
CID 87462586
4,4-dihydroxyheptanedioic acid
CID 87892288
(4R)-4,5-diamino-4-fluoro-5-oxopentanoic acid
CID 87215084
4,4-diaminoheptanedioic acid
CID 158684867
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
CID 158245346
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348
3-phosphonopropanoic acid;zirconium
CID 88720720
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid (CID 46931285) is (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid is NC(=O)[C@](O)(CCC(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid?
The InChIKey is APUPGJVMNXNGGM-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H16N2O10P2/c8-6(12)7(13,2-1-5(10)11)9(3-20(14,15)16)4-21(17,18)19/h13H,1-4H2,(H2,8,12)(H,10,11)(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1.
What are the key properties of (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid?
(4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid has a molecular weight of 350.16 g/mol, XLogP of -2.40, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 46931285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).