(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal

C5H12N2OS — CID 18645547

IUPAC(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal
SMILESNCCSC[C@H](N)C=O
InChIInChI=1S/C5H12N2OS/c6-1-2-9-4-5(7)3-8/h3,5H,1-2,4,6-7H2/t5-/m1/s1
InChIKeyVCEMYSPRINQFFB-RXMQYKEDSA-N
MW148.23 g/mol
LogP-0.80
Rot. Bonds5

About (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal

(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal (PubChem CID 18645547) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal.

Molecular Properties

Compound Name(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal
PubChem CID18645547
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Name(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal
SMILESNCCSC[C@H](N)C=O
InChIInChI=1S/C5H12N2OS/c6-1-2-9-4-5(7)3-8/h3,5H,1-2,4,6-7H2/t5-/m1/s1
InChIKeyVCEMYSPRINQFFB-RXMQYKEDSA-N
XLogP-0.80
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal?
The IUPAC name of (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal (CID 18645547) is (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal.
What is the SMILES notation for (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal?
The canonical SMILES for (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal is NCCSC[C@H](N)C=O.
What is the InChIKey of (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal?
The InChIKey is VCEMYSPRINQFFB-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H12N2OS/c6-1-2-9-4-5(7)3-8/h3,5H,1-2,4,6-7H2/t5-/m1/s1.
What are the key properties of (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal?
(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal has a molecular weight of 148.23 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2-aminoethylsulfanyl)propanal is sourced from PubChem (CID 18645547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).