(2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal

C9H20N2O2 — CID 173420855

IUPAC(2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal
SMILESCC(C)C[C@H](N)C[C@@](N)(C=O)CO
InChIInChI=1S/C9H20N2O2/c1-7(2)3-8(10)4-9(11,5-12)6-13/h5,7-8,13H,3-4,6,10-11H2,1-2H3/t8-,9+/m0/s1
InChIKeySDPMMSKIFALBMK-DTWKUNHWSA-N
MW188.27 g/mol
LogP-0.36
Rot. Bonds6

About (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal

(2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal (PubChem CID 173420855) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal.

Molecular Properties

Compound Name(2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal
PubChem CID173420855
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name(2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal
SMILESCC(C)C[C@H](N)C[C@@](N)(C=O)CO
InChIInChI=1S/C9H20N2O2/c1-7(2)3-8(10)4-9(11,5-12)6-13/h5,7-8,13H,3-4,6,10-11H2,1-2H3/t8-,9+/m0/s1
InChIKeySDPMMSKIFALBMK-DTWKUNHWSA-N
XLogP-0.36
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal 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,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal?
The IUPAC name of (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal (CID 173420855) is (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal.
What is the SMILES notation for (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal?
The canonical SMILES for (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal is CC(C)C[C@H](N)C[C@@](N)(C=O)CO.
What is the InChIKey of (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal?
The InChIKey is SDPMMSKIFALBMK-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-7(2)3-8(10)4-9(11,5-12)6-13/h5,7-8,13H,3-4,6,10-11H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal?
(2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal has a molecular weight of 188.27 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-diamino-2-(hydroxymethyl)-6-methylheptanal is sourced from PubChem (CID 173420855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).