(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid

C20H20N2O5S — CID 70156663

IUPAC(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(NCC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H20N2O5S/c23-17(11-21-20(26)27-12-14-7-3-1-4-8-14)22-16(19(24)25)13-28-18(22)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2,(H,21,26)(H,24,25)/t16-,18?/m0/s1
InChIKeyCWYPWMINZYGMLV-ATNAJCNCSA-N
MW400.46 g/mol
LogP2.64
Rot. Bonds6

About (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 70156663) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID70156663
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(NCC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H20N2O5S/c23-17(11-21-20(26)27-12-14-7-3-1-4-8-14)22-16(19(24)25)13-28-18(22)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2,(H,21,26)(H,24,25)/t16-,18?/m0/s1
InChIKeyCWYPWMINZYGMLV-ATNAJCNCSA-N
XLogP2.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 70157320
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(2R)-2-(2-oxo-1H-pyridin-4-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68804132
(2R)-3-phenylmethoxycarbonyl-2-pyridin-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804960
(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 67004722
benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
CID 98193021
(4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12812637
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510

Frequently Asked Questions

What is the IUPAC name of (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 70156663) is (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid is O=C(NCC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CWYPWMINZYGMLV-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H20N2O5S/c23-17(11-21-20(26)27-12-14-7-3-1-4-8-14)22-16(19(24)25)13-28-18(22)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2,(H,21,26)(H,24,25)/t16-,18?/m0/s1.
What are the key properties of (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 70156663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).