2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid

C8H15NO4S2 — CID 11622975

IUPAC2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
SMILESNC(CCSCCSCC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4S2/c9-6(8(12)13)1-2-14-3-4-15-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)
InChIKeyGLHASHYRALJEQT-UHFFFAOYSA-N
MW253.34 g/mol
LogP0.34
Rot. Bonds9

About 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid

2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid (PubChem CID 11622975) has the molecular formula C8H15NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
PubChem CID11622975
Molecular FormulaC8H15NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Name2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
SMILESNC(CCSCCSCC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4S2/c9-6(8(12)13)1-2-14-3-4-15-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)
InChIKeyGLHASHYRALJEQT-UHFFFAOYSA-N
XLogP0.34
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.34
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-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(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
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
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
2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid
CID 79173052
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid (CID 11622975) is 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid is NC(CCSCCSCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid?
The InChIKey is GLHASHYRALJEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S2/c9-6(8(12)13)1-2-14-3-4-15-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13).
What are the key properties of 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid?
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid has a molecular weight of 253.34 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 11622975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).