(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid

C19H26N2O5 — CID 70069770

IUPAC(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1N(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O5/c1-13-8-5-6-9-14(13)21(18(25)26-19(2,3)4)12-16(22)20-11-7-10-15(20)17(23)24/h5-6,8-9,15H,7,10-12H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyXCURBAZALRNSHO-HNNXBMFYSA-N
MW362.43 g/mol
LogP2.81
Rot. Bonds4

About (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70069770) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID70069770
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1N(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O5/c1-13-8-5-6-9-14(13)21(18(25)26-19(2,3)4)12-16(22)20-11-7-10-15(20)17(23)24/h5-6,8-9,15H,7,10-12H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyXCURBAZALRNSHO-HNNXBMFYSA-N
XLogP2.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[3-(2-methylanilino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356114
1-acetyl-N-ethyl-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 4595418
1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
CID 22716025
1-[2-(2,6-dimethylanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356104
1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid
CID 64562150
1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
CID 119176322
tert-butyl N-[2-(1-aminocyclopropyl)ethyl]-N-(2-methylphenyl)carbamate
CID 84814898
(2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid
CID 10178863
1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22717230
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156
1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119356149
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid (CID 70069770) is (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1N(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XCURBAZALRNSHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-13-8-5-6-9-14(13)21(18(25)26-19(2,3)4)12-16(22)20-11-7-10-15(20)17(23)24/h5-6,8-9,15H,7,10-12H2,1-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70069770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).