2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium

C26H37NO5S — CID 27101

IUPAC2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium
SMILESCCC(CCSCC(Cc1cccc2ccccc12)CC1CCCO1)[NH2+]C.O=C([O-])C(=O)O
InChIInChI=1S/C24H35NOS.C2H2O4/c1-3-22(25-2)13-15-27-18-19(17-23-11-7-14-26-23)16-21-10-6-9-20-8-4-5-12-24(20)21;3-1(4)2(5)6/h4-6,8-10,12,19,22-23,25H,3,7,11,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFMXCXQKWRSLFLM-UHFFFAOYSA-N
MW475.65 g/mol
LogP2.48
Rot. Bonds11

About 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium

2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium (PubChem CID 27101) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium
PubChem CID27101
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium
SMILESCCC(CCSCC(Cc1cccc2ccccc12)CC1CCCO1)[NH2+]C.O=C([O-])C(=O)O
InChIInChI=1S/C24H35NOS.C2H2O4/c1-3-22(25-2)13-15-27-18-19(17-23-11-7-14-26-23)16-21-10-6-9-20-8-4-5-12-24(20)21;3-1(4)2(5)6/h4-6,8-10,12,19,22-23,25H,3,7,11,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFMXCXQKWRSLFLM-UHFFFAOYSA-N
XLogP2.48
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium (CID 27101) is 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium is CCC(CCSCC(Cc1cccc2ccccc12)CC1CCCO1)[NH2+]C.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium?
The InChIKey is FMXCXQKWRSLFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NOS.C2H2O4/c1-3-22(25-2)13-15-27-18-19(17-23-11-7-14-26-23)16-21-10-6-9-20-8-4-5-12-24(20)21;3-1(4)2(5)6/h4-6,8-10,12,19,22-23,25H,3,7,11,13-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium?
2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium has a molecular weight of 475.65 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;methyl-[1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-yl]azanium is sourced from PubChem (CID 27101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).