(2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C20H28N2O6S — CID 70484294

IUPAC(2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCCC(=O)c1cccs1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H28N2O6S/c1-3-28-20(27)14(7-4-9-16(23)17-10-6-12-29-17)21-13(2)18(24)22-11-5-8-15(22)19(25)26/h6,10,12-15,21H,3-5,7-9,11H2,1-2H3,(H,25,26)/t13-,14?,15-/m0/s1
InChIKeyQZUCCXDQKYRJOX-LWEDLAQUSA-N
MW424.52 g/mol
LogP2.09
Rot. Bonds11

About (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70484294) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70484294
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name(2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCCC(=O)c1cccs1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H28N2O6S/c1-3-28-20(27)14(7-4-9-16(23)17-10-6-12-29-17)21-13(2)18(24)22-11-5-8-15(22)19(25)26/h6,10,12-15,21H,3-5,7-9,11H2,1-2H3,(H,25,26)/t13-,14?,15-/m0/s1
InChIKeyQZUCCXDQKYRJOX-LWEDLAQUSA-N
XLogP2.09
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate
CID 18598639
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70484536
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
(2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 12718471
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341
(2R)-1-[2-(thiophene-2-carbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 79035200

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70484294) is (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C(CCCC(=O)c1cccs1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QZUCCXDQKYRJOX-LWEDLAQUSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-3-28-20(27)14(7-4-9-16(23)17-10-6-12-29-17)21-13(2)18(24)22-11-5-8-15(22)19(25)26/h6,10,12-15,21H,3-5,7-9,11H2,1-2H3,(H,25,26)/t13-,14?,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 424.52 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70484294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).