(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C20H34N2O5S2 — CID 54411849

IUPAC(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSCCSC1CCCC1)NC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H34N2O5S2/c1-3-27-20(26)16(13-28-11-12-29-15-7-4-5-8-15)21-14(2)18(23)22-10-6-9-17(22)19(24)25/h14-17,21H,3-13H2,1-2H3,(H,24,25)/t14?,16-,17-/m0/s1
InChIKeyVURQLFQHBPESIA-HGVHAKBWSA-N
MW446.64 g/mol
LogP2.38
Rot. Bonds12

About (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54411849) has the molecular formula C20H34N2O5S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54411849
Molecular FormulaC20H34N2O5S2
Molecular Weight446.64 g/mol
Exact Mass446.19
IUPAC Name(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSCCSC1CCCC1)NC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H34N2O5S2/c1-3-27-20(26)16(13-28-11-12-29-15-7-4-5-8-15)21-14(2)18(23)22-10-6-9-17(22)19(24)25/h14-17,21H,3-13H2,1-2H3,(H,24,25)/t14?,16-,17-/m0/s1
InChIKeyVURQLFQHBPESIA-HGVHAKBWSA-N
XLogP2.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 22841562
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341
(2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446152
(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 15598612
(2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446947
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70386091
(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 15598616
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673962
(2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822731

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 54411849) is (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CSCCSC1CCCC1)NC(C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VURQLFQHBPESIA-HGVHAKBWSA-N. The full InChI is InChI=1S/C20H34N2O5S2/c1-3-27-20(26)16(13-28-11-12-29-15-7-4-5-8-15)21-14(2)18(23)22-10-6-9-17(22)19(24)25/h14-17,21H,3-13H2,1-2H3,(H,24,25)/t14?,16-,17-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 446.64 g/mol, XLogP of 2.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54411849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).