2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal

C9H17NO2S2 — CID 137414893

IUPAC2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal
SMILESCC(C)C(=O)CCSSCC(N)C=O
InChIInChI=1S/C9H17NO2S2/c1-7(2)9(12)3-4-13-14-6-8(10)5-11/h5,7-8H,3-4,6,10H2,1-2H3
InChIKeyBWAOHQYLRLDGMX-UHFFFAOYSA-N
MW235.37 g/mol
LogP1.51
Rot. Bonds8

About 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal

2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal (PubChem CID 137414893) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal.

Molecular Properties

Compound Name2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal
PubChem CID137414893
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal
SMILESCC(C)C(=O)CCSSCC(N)C=O
InChIInChI=1S/C9H17NO2S2/c1-7(2)9(12)3-4-13-14-6-8(10)5-11/h5,7-8H,3-4,6,10H2,1-2H3
InChIKeyBWAOHQYLRLDGMX-UHFFFAOYSA-N
XLogP1.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-amino-3-methylsulfanylpropanal
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N-[2-(2-aminoethyldisulfanyl)ethyl]formamide;2-methylhexan-3-one
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(2S)-2,6-dimethyl-5-oxoheptanal
CID 10511104
4-methyl-1-[(2-methyl-4-oxopentan-2-yl)disulfanyl]pentan-3-one
CID 166955887
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal
CID 18645547
4-amino-5-oxopentanoic acid;dihydrochloride
CID 23172563
(4S)-4-amino-5-oxopentanoic acid;methane
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CID 174351588

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal?
The IUPAC name of 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal (CID 137414893) is 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal.
What is the SMILES notation for 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal?
The canonical SMILES for 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal is CC(C)C(=O)CCSSCC(N)C=O.
What is the InChIKey of 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal?
The InChIKey is BWAOHQYLRLDGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-7(2)9(12)3-4-13-14-6-8(10)5-11/h5,7-8H,3-4,6,10H2,1-2H3.
What are the key properties of 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal?
2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal has a molecular weight of 235.37 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methyl-3-oxopentyl)disulfanyl]propanal is sourced from PubChem (CID 137414893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).