6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid

C10H19NO4S — CID 11673234

IUPAC6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
SMILESNC(CCSCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H19NO4S/c11-8(10(14)15)5-7-16-6-3-1-2-4-9(12)13/h8H,1-7,11H2,(H,12,13)(H,14,15)
InChIKeyKLOLFGXZSVBGFL-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.17
Rot. Bonds10

About 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid

6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid (PubChem CID 11673234) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
PubChem CID11673234
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
SMILESNC(CCSCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H19NO4S/c11-8(10(14)15)5-7-16-6-3-1-2-4-9(12)13/h8H,1-7,11H2,(H,12,13)(H,14,15)
InChIKeyKLOLFGXZSVBGFL-UHFFFAOYSA-N
XLogP1.17
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
2-amino-4-[(5Z)-5-ethenylocta-5,7-dienyl]sulfanylbutanoic acid
CID 170770358
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
CID 88596572
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2-aminooctanedioic acid;2-aminopropanedioic acid
CID 159597663
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
5-(3-amino-3-oxopropyl)sulfanylpentanoic acid
CID 117097954

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid?
The IUPAC name of 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid (CID 11673234) is 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid.
What is the SMILES notation for 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid?
The canonical SMILES for 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid is NC(CCSCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid?
The InChIKey is KLOLFGXZSVBGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c11-8(10(14)15)5-7-16-6-3-1-2-4-9(12)13/h8H,1-7,11H2,(H,12,13)(H,14,15).
What are the key properties of 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid?
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid is sourced from PubChem (CID 11673234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).