2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid

C11H22N2O4S2 — CID 110192936

IUPAC2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
SMILESNC(CCSCCCSCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C11H22N2O4S2/c12-8(10(14)15)2-6-18-4-1-5-19-7-3-9(13)11(16)17/h8-9H,1-7,12-13H2,(H,14,15)(H,16,17)
InChIKeyQYLRZOWOOBKEQF-UHFFFAOYSA-N
MW310.44 g/mol
LogP0.45
Rot. Bonds12

About 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid

2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid (PubChem CID 110192936) has the molecular formula C11H22N2O4S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
PubChem CID110192936
Molecular FormulaC11H22N2O4S2
Molecular Weight310.44 g/mol
Exact Mass310.10
IUPAC Name2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
SMILESNC(CCSCCCSCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C11H22N2O4S2/c12-8(10(14)15)2-6-18-4-1-5-19-7-3-9(13)11(16)17/h8-9H,1-7,12-13H2,(H,14,15)(H,16,17)
InChIKeyQYLRZOWOOBKEQF-UHFFFAOYSA-N
XLogP0.45
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(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-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid (CID 110192936) is 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid is NC(CCSCCCSCCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid?
The InChIKey is QYLRZOWOOBKEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S2/c12-8(10(14)15)2-6-18-4-1-5-19-7-3-9(13)11(16)17/h8-9H,1-7,12-13H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid?
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid has a molecular weight of 310.44 g/mol, XLogP of 0.45, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid is sourced from PubChem (CID 110192936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).