(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid

C11H18N2O5S — CID 59927103

IUPAC(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=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)/t7-/m1/s1
InChIKeyRTANZWODNKJUMI-SSDOTTSWSA-N
MW290.34 g/mol
LogP0.50
Rot. Bonds3

About (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 59927103) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID59927103
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=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)/t7-/m1/s1
InChIKeyRTANZWODNKJUMI-SSDOTTSWSA-N
XLogP0.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2-aminoacetyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61159117
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59927158
(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 10830416
3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 82962457
(4R)-3-[3-(ethylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62837022
3-[3-(cyclopropylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61158757
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016
(4R)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 93494384
3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 58991961
(4R)-3-(6-acetamidohexanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143319

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 59927103) is (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1CSC[C@@H]1C(=O)O.
What is the InChIKey of (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RTANZWODNKJUMI-SSDOTTSWSA-N. 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)/t7-/m1/s1.
What are the key properties of (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 59927103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).