CID 22460507

C11H13N2O5S- — CID 22460507

IUPAC—
SMILESO=C(O)CCC(C/N=[S-](=O)/c1ccncc1)C(=O)O
InChIInChI=1S/C11H13N2O5S/c14-10(15)2-1-8(11(16)17)7-13-19(18)9-3-5-12-6-4-9/h3-6,8H,1-2,7H2,(H,14,15)(H,16,17)/q-1
InChIKeyMVLUXIOBGULISS-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.15
Rot. Bonds7

About CID 22460507

CID 22460507 (PubChem CID 22460507) has the molecular formula C11H13N2O5S- and a molecular weight of 285.30 g/mol.

Molecular Properties

Compound NameCID 22460507
PubChem CID22460507
Molecular FormulaC11H13N2O5S-
Molecular Weight285.30 g/mol
Exact Mass285.06
IUPAC Name—
SMILESO=C(O)CCC(C/N=[S-](=O)/c1ccncc1)C(=O)O
InChIInChI=1S/C11H13N2O5S/c14-10(15)2-1-8(11(16)17)7-13-19(18)9-3-5-12-6-4-9/h3-6,8H,1-2,7H2,(H,14,15)(H,16,17)/q-1
InChIKeyMVLUXIOBGULISS-UHFFFAOYSA-N
XLogP1.15
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
CID 18403085
2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid
CID 87379102
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
CID 22460665
(4R)-4-amino-5-pyridin-4-ylpentanoic acid
CID 66644679
butanedioic acid;bis(pyridine)
CID 155388203
4-oxo-4-pyridin-4-yloxybutanoic acid
CID 150022305
2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid
CID 60832489
2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid
CID 22460489
2-[[5-(carboxymethyl)furan-2-yl]methyl]pentanedioic acid
CID 118899808

Frequently Asked Questions

What is the IUPAC name of CID 22460507?
The IUPAC name of CID 22460507 (CID 22460507) is not available.
What is the SMILES notation for CID 22460507?
The canonical SMILES for CID 22460507 is O=C(O)CCC(C/N=[S-](=O)/c1ccncc1)C(=O)O.
What is the InChIKey of CID 22460507?
The InChIKey is MVLUXIOBGULISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2O5S/c14-10(15)2-1-8(11(16)17)7-13-19(18)9-3-5-12-6-4-9/h3-6,8H,1-2,7H2,(H,14,15)(H,16,17)/q-1.
What are the key properties of CID 22460507?
CID 22460507 has a molecular weight of 285.30 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22460507 is sourced from PubChem (CID 22460507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).