N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C11H17N2O5S- — CID 59927158

IUPACN-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-11(2,3)18-10(17)12-4-8(14)13-6-19-5-7(13)9(15)16/h7H,4-6H2,1-3H3,(H,12,17)(H,15,16)/p-1/t7-/m0/s1
InChIKeyRTANZWODNKJUMI-ZETCQYMHSA-M
MW289.33 g/mol
LogP-0.50
Rot. Bonds3

About N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 59927158) has the molecular formula C11H17N2O5S- and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound NameN-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID59927158
Molecular FormulaC11H17N2O5S-
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC NameN-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-11(2,3)18-10(17)12-4-8(14)13-6-19-5-7(13)9(15)16/h7H,4-6H2,1-3H3,(H,12,17)(H,15,16)/p-1/t7-/m0/s1
InChIKeyRTANZWODNKJUMI-ZETCQYMHSA-M
XLogP-0.50
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623462
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082
(4R)-3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161157
(4R)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 93494384
(4R)-3-[3-(ethylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62837022
(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 10830416
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
CID 91664287
3-(7-aminoheptanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61158002
(4R)-3-(6-aminohexanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161160
3-(5-amino-4-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82011615

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 59927158) is N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/CC(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is RTANZWODNKJUMI-ZETCQYMHSA-M. The full InChI is InChI=1S/C11H18N2O5S/c1-11(2,3)18-10(17)12-4-8(14)13-6-19-5-7(13)9(15)16/h7H,4-6H2,1-3H3,(H,12,17)(H,15,16)/p-1/t7-/m0/s1.
What are the key properties of N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 289.33 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 59927158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).