5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid

C9H17NO6S — CID 11644697

IUPAC5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid
SMILESNC(CCS(=O)(=O)CCCCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO6S/c10-7(9(13)14)4-6-17(15,16)5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)
InChIKeyJFJYWHSIJLCUCX-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.54
Rot. Bonds9

About 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid

5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid (PubChem CID 11644697) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid
PubChem CID11644697
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid
SMILESNC(CCS(=O)(=O)CCCCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO6S/c10-7(9(13)14)4-6-17(15,16)5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)
InChIKeyJFJYWHSIJLCUCX-UHFFFAOYSA-N
XLogP-0.54
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.54
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid?
The IUPAC name of 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid (CID 11644697) is 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid.
What is the SMILES notation for 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid?
The canonical SMILES for 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid is NC(CCS(=O)(=O)CCCCC(=O)O)C(=O)O.
What is the InChIKey of 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid?
The InChIKey is JFJYWHSIJLCUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c10-7(9(13)14)4-6-17(15,16)5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14).
What are the key properties of 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid?
5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid has a molecular weight of 267.30 g/mol, XLogP of -0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-3-carboxypropyl)sulfonylpentanoic acid is sourced from PubChem (CID 11644697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).