(2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid

C10H19N4O6P — CID 122638531

IUPAC(2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid
SMILESNCCCC[C@H](Nc1cnn(COP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C10H19N4O6P/c11-4-2-1-3-9(10(15)16)13-8-5-12-14(6-8)7-20-21(17,18)19/h5-6,9,13H,1-4,7,11H2,(H,15,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyGIXQIQQXGMACMK-VIFPVBQESA-N
MW322.26 g/mol
LogP-0.06
Rot. Bonds10

About (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid

(2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid (PubChem CID 122638531) has the molecular formula C10H19N4O6P and a molecular weight of 322.26 g/mol. Its IUPAC name is (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid
PubChem CID122638531
Molecular FormulaC10H19N4O6P
Molecular Weight322.26 g/mol
Exact Mass322.10
IUPAC Name(2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid
SMILESNCCCC[C@H](Nc1cnn(COP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C10H19N4O6P/c11-4-2-1-3-9(10(15)16)13-8-5-12-14(6-8)7-20-21(17,18)19/h5-6,9,13H,1-4,7,11H2,(H,15,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyGIXQIQQXGMACMK-VIFPVBQESA-N
XLogP-0.06
TPSA159.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid (CID 122638531) is (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid is NCCCC[C@H](Nc1cnn(COP(=O)(O)O)c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid?
The InChIKey is GIXQIQQXGMACMK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19N4O6P/c11-4-2-1-3-9(10(15)16)13-8-5-12-14(6-8)7-20-21(17,18)19/h5-6,9,13H,1-4,7,11H2,(H,15,16)(H2,17,18,19)/t9-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid?
(2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid has a molecular weight of 322.26 g/mol, XLogP of -0.06, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid is sourced from PubChem (CID 122638531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).