(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid

C17H22N2O5 — CID 67774991

IUPAC(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)18(4)11-5-7-12(8-6-11)19-13(15(21)22)9-10-14(19)20/h5-8,13H,9-10H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyIDKLOACYMWUIDU-ZDUSSCGKSA-N
MW334.37 g/mol
LogP2.64
Rot. Bonds3

About (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 67774991) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID67774991
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)18(4)11-5-7-12(8-6-11)19-13(15(21)22)9-10-14(19)20/h5-8,13H,9-10H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyIDKLOACYMWUIDU-ZDUSSCGKSA-N
XLogP2.64
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid (CID 67774991) is (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid is CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is IDKLOACYMWUIDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)18(4)11-5-7-12(8-6-11)19-13(15(21)22)9-10-14(19)20/h5-8,13H,9-10H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67774991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).