(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid

C21H30N2O6 — CID 175670844

IUPAC(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@]2(C)C(=O)O)cc1
InChIInChI=1S/C21H30N2O6/c1-20(2,3)29-19(27)22-16(13-14-7-9-15(28-5)10-8-14)17(24)23-12-6-11-21(23,4)18(25)26/h7-10,16H,6,11-13H2,1-5H3,(H,22,27)(H,25,26)/t16-,21-/m0/s1
InChIKeyKQVMEJQCRVYBPD-KKSFZXQISA-N
MW406.48 g/mol
LogP2.60
Rot. Bonds6

About (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 175670844) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID175670844
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@]2(C)C(=O)O)cc1
InChIInChI=1S/C21H30N2O6/c1-20(2,3)29-19(27)22-16(13-14-7-9-15(28-5)10-8-14)17(24)23-12-6-11-21(23,4)18(25)26/h7-10,16H,6,11-13H2,1-5H3,(H,22,27)(H,25,26)/t16-,21-/m0/s1
InChIKeyKQVMEJQCRVYBPD-KKSFZXQISA-N
XLogP2.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 22842199
tert-butyl N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 11124040
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446
tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate
CID 139624521
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
tert-butyl N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 76732482
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 175670844) is (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid is COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@]2(C)C(=O)O)cc1.
What is the InChIKey of (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KQVMEJQCRVYBPD-KKSFZXQISA-N. The full InChI is InChI=1S/C21H30N2O6/c1-20(2,3)29-19(27)22-16(13-14-7-9-15(28-5)10-8-14)17(24)23-12-6-11-21(23,4)18(25)26/h7-10,16H,6,11-13H2,1-5H3,(H,22,27)(H,25,26)/t16-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175670844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).