(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid

C8H20N2O9P2 — CID 87463549

IUPAC(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
SMILESNC[C@H](O)CC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N2O9P2/c9-3-6(11)1-2-7(8(12)13)10(4-20(14,15)16)5-21(17,18)19/h6-7,11H,1-5,9H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)/t6-,7+/m1/s1
InChIKeyXXQWMNCNQQGTOA-RQJHMYQMSA-N
MW350.20 g/mol
LogP-1.89
Rot. Bonds10

About (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid

(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid (PubChem CID 87463549) has the molecular formula C8H20N2O9P2 and a molecular weight of 350.20 g/mol. Its IUPAC name is (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
PubChem CID87463549
Molecular FormulaC8H20N2O9P2
Molecular Weight350.20 g/mol
Exact Mass350.06
IUPAC Name(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
SMILESNC[C@H](O)CC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N2O9P2/c9-3-6(11)1-2-7(8(12)13)10(4-20(14,15)16)5-21(17,18)19/h6-7,11H,1-5,9H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)/t6-,7+/m1/s1
InChIKeyXXQWMNCNQQGTOA-RQJHMYQMSA-N
XLogP-1.89
TPSA201.85 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.20
LogP ≤ 5-1.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790
2,5-bis[bis(phosphonomethyl)amino]pentanoic acid
CID 22924885
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759
2,6-diamino-5-hydroxyhexanoic acid;phosphoric acid
CID 21126144
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
CID 90023762
(5S)-2,6-diamino-5-hydroxyhexanoic acid
CID 123323181
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
(2S)-6-amino-2-[hydroxy(phosphonomethyl)amino]hexanoic acid
CID 25153752
2,6-diamino-5-hydroxyhexanoic acid;hydrochloride
CID 2724399

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid?
The IUPAC name of (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid (CID 87463549) is (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid.
What is the SMILES notation for (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid?
The canonical SMILES for (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid is NC[C@H](O)CC[C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid?
The InChIKey is XXQWMNCNQQGTOA-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H20N2O9P2/c9-3-6(11)1-2-7(8(12)13)10(4-20(14,15)16)5-21(17,18)19/h6-7,11H,1-5,9H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)/t6-,7+/m1/s1.
What are the key properties of (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid?
(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid has a molecular weight of 350.20 g/mol, XLogP of -1.89, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid is sourced from PubChem (CID 87463549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).