1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C16H26N2O7S — CID 21355179

IUPAC1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CSCC(C)C(=O)N1CCCC1C(=O)O)N(O)C(C)=O
InChIInChI=1S/C16H26N2O7S/c1-4-25-16(23)13(18(24)11(3)19)9-26-8-10(2)14(20)17-7-5-6-12(17)15(21)22/h10,12-13,24H,4-9H2,1-3H3,(H,21,22)
InChIKeyXIVXHEVBWOUQRL-UHFFFAOYSA-N
MW390.46 g/mol
LogP0.60
Rot. Bonds9

About 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 21355179) has the molecular formula C16H26N2O7S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID21355179
Molecular FormulaC16H26N2O7S
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Name1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CSCC(C)C(=O)N1CCCC1C(=O)O)N(O)C(C)=O
InChIInChI=1S/C16H26N2O7S/c1-4-25-16(23)13(18(24)11(3)19)9-26-8-10(2)14(20)17-7-5-6-12(17)15(21)22/h10,12-13,24H,4-9H2,1-3H3,(H,21,22)
InChIKeyXIVXHEVBWOUQRL-UHFFFAOYSA-N
XLogP0.60
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71589786
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54411849
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
(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)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 86595502
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
(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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 21355179) is 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C(CSCC(C)C(=O)N1CCCC1C(=O)O)N(O)C(C)=O.
What is the InChIKey of 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XIVXHEVBWOUQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O7S/c1-4-25-16(23)13(18(24)11(3)19)9-26-8-10(2)14(20)17-7-5-6-12(17)15(21)22/h10,12-13,24H,4-9H2,1-3H3,(H,21,22).
What are the key properties of 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[acetyl(hydroxy)amino]-3-ethoxy-3-oxopropyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21355179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).