2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid

C9H18N2O3S — CID 159551936

IUPAC2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
SMILESCC(=O)C(N)CCSCCC(N)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-6(12)7(10)2-4-15-5-3-8(11)9(13)14/h7-8H,2-5,10-11H2,1H3,(H,13,14)
InChIKeyXXGJQGXURHFCCK-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.17
Rot. Bonds8

About 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid

2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid (PubChem CID 159551936) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
PubChem CID159551936
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
SMILESCC(=O)C(N)CCSCCC(N)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-6(12)7(10)2-4-15-5-3-8(11)9(13)14/h7-8H,2-5,10-11H2,1H3,(H,13,14)
InChIKeyXXGJQGXURHFCCK-UHFFFAOYSA-N
XLogP-0.17
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 60917450
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid (CID 159551936) is 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid is CC(=O)C(N)CCSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid?
The InChIKey is XXGJQGXURHFCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-6(12)7(10)2-4-15-5-3-8(11)9(13)14/h7-8H,2-5,10-11H2,1H3,(H,13,14).
What are the key properties of 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid?
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid has a molecular weight of 234.32 g/mol, XLogP of -0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid is sourced from PubChem (CID 159551936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).