(2S)-3-amino-2-methyl-3-(methylamino)propanal

C5H12N2O — CID 163566594

IUPAC(2S)-3-amino-2-methyl-3-(methylamino)propanal
SMILESCNC(N)[C@H](C)C=O
InChIInChI=1S/C5H12N2O/c1-4(3-8)5(6)7-2/h3-5,7H,6H2,1-2H3/t4-,5?/m1/s1
InChIKeyFVSZZVZSLMSULU-CNZKWPKMSA-N
MW116.16 g/mol
LogP-0.67
Rot. Bonds3

About (2S)-3-amino-2-methyl-3-(methylamino)propanal

(2S)-3-amino-2-methyl-3-(methylamino)propanal (PubChem CID 163566594) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is (2S)-3-amino-2-methyl-3-(methylamino)propanal.

Molecular Properties

Compound Name(2S)-3-amino-2-methyl-3-(methylamino)propanal
PubChem CID163566594
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name(2S)-3-amino-2-methyl-3-(methylamino)propanal
SMILESCNC(N)[C@H](C)C=O
InChIInChI=1S/C5H12N2O/c1-4(3-8)5(6)7-2/h3-5,7H,6H2,1-2H3/t4-,5?/m1/s1
InChIKeyFVSZZVZSLMSULU-CNZKWPKMSA-N
XLogP-0.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-methyl-3-(methylamino)propanal?
The IUPAC name of (2S)-3-amino-2-methyl-3-(methylamino)propanal (CID 163566594) is (2S)-3-amino-2-methyl-3-(methylamino)propanal.
What is the SMILES notation for (2S)-3-amino-2-methyl-3-(methylamino)propanal?
The canonical SMILES for (2S)-3-amino-2-methyl-3-(methylamino)propanal is CNC(N)[C@H](C)C=O.
What is the InChIKey of (2S)-3-amino-2-methyl-3-(methylamino)propanal?
The InChIKey is FVSZZVZSLMSULU-CNZKWPKMSA-N. The full InChI is InChI=1S/C5H12N2O/c1-4(3-8)5(6)7-2/h3-5,7H,6H2,1-2H3/t4-,5?/m1/s1.
What are the key properties of (2S)-3-amino-2-methyl-3-(methylamino)propanal?
(2S)-3-amino-2-methyl-3-(methylamino)propanal has a molecular weight of 116.16 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-methyl-3-(methylamino)propanal is sourced from PubChem (CID 163566594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).