[[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid

C9H23N3O7P2 — CID 140554538

IUPAC[[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESCN[C@@H](CCCCN)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C9H23N3O7P2/c1-11-8(4-2-3-5-10)9(13)12(6-20(14,15)16)7-21(17,18)19/h8,11H,2-7,10H2,1H3,(H2,14,15,16)(H2,17,18,19)/t8-/m0/s1
InChIKeyBOBYJFJJPJJJGM-QMMMGPOBSA-N
MW347.25 g/mol
LogP-1.20
Rot. Bonds10

About [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid

[[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 140554538) has the molecular formula C9H23N3O7P2 and a molecular weight of 347.25 g/mol. Its IUPAC name is [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID140554538
Molecular FormulaC9H23N3O7P2
Molecular Weight347.25 g/mol
Exact Mass347.10
IUPAC Name[[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESCN[C@@H](CCCCN)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C9H23N3O7P2/c1-11-8(4-2-3-5-10)9(13)12(6-20(14,15)16)7-21(17,18)19/h8,11H,2-7,10H2,1H3,(H2,14,15,16)(H2,17,18,19)/t8-/m0/s1
InChIKeyBOBYJFJJPJJJGM-QMMMGPOBSA-N
XLogP-1.20
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
CID 171042672
CID 171042672
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 140554594
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
CID 162056062
CID 162056062
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 89335377
(2S)-6-amino-2-[hydroxy(phosphonomethyl)amino]hexanoic acid
CID 25153752
ethyl 5-amino-2-(methylamino)pentanoate
CID 88589084
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949

Frequently Asked Questions

What is the IUPAC name of [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid (CID 140554538) is [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid is CN[C@@H](CCCCN)C(=O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is BOBYJFJJPJJJGM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H23N3O7P2/c1-11-8(4-2-3-5-10)9(13)12(6-20(14,15)16)7-21(17,18)19/h8,11H,2-7,10H2,1H3,(H2,14,15,16)(H2,17,18,19)/t8-/m0/s1.
What are the key properties of [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
[[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 347.25 g/mol, XLogP of -1.20, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 140554538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).