2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid

C16H26N2O5S — CID 70386015

IUPAC2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)C1(C(=O)O)CCCN1[C@@H](CSC1CCCC1)C(=O)O
InChIInChI=1S/C16H26N2O5S/c1-10(17)13(19)16(15(22)23)7-4-8-18(16)12(14(20)21)9-24-11-5-2-3-6-11/h10-12H,2-9,17H2,1H3,(H,20,21)(H,22,23)/t10?,12-,16?/m0/s1
InChIKeyAFZHTIKCVNLLCC-YWFMTQBDSA-N
MW358.46 g/mol
LogP0.95
Rot. Bonds8

About 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid

2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid (PubChem CID 70386015) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid
PubChem CID70386015
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)C1(C(=O)O)CCCN1[C@@H](CSC1CCCC1)C(=O)O
InChIInChI=1S/C16H26N2O5S/c1-10(17)13(19)16(15(22)23)7-4-8-18(16)12(14(20)21)9-24-11-5-2-3-6-11/h10-12H,2-9,17H2,1H3,(H,20,21)(H,22,23)/t10?,12-,16?/m0/s1
InChIKeyAFZHTIKCVNLLCC-YWFMTQBDSA-N
XLogP0.95
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-Aminopropanoyl)-1-(1-carboxycyclopentyl)pyrrolidine-2-carboxylic acid
CID 20163575
2-(2-aminopropanoyl)-1-[(2R)-3-(2-butoxyethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70356449
2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclohexylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70356493
2-(2-aminopropanoyl)-1-[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70356495
2-(2-aminopropanoyl)-1-[(2R)-3-(2-butylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70356540
2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70385900
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-1-oxo-3-pentylsulfanylpropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70385952
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-hexylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446088
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxononan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446092
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446114
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-(1-ethoxy-1-oxooctan-2-yl)sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446131
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxooctan-2-yl]sulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446139

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid (CID 70386015) is 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)C1(C(=O)O)CCCN1[C@@H](CSC1CCCC1)C(=O)O.
What is the InChIKey of 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AFZHTIKCVNLLCC-YWFMTQBDSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-10(17)13(19)16(15(22)23)7-4-8-18(16)12(14(20)21)9-24-11-5-2-3-6-11/h10-12H,2-9,17H2,1H3,(H,20,21)(H,22,23)/t10?,12-,16?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 358.46 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-cyclopentylsulfanylethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70386015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).