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

C18H32N2O5S — CID 70446153

IUPAC2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCSC[C@@H](C(=O)O)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C18H32N2O5S/c1-3-4-5-6-7-11-26-12-14(16(22)23)20-10-8-9-18(20,17(24)25)15(21)13(2)19/h13-14H,3-12,19H2,1-2H3,(H,22,23)(H,24,25)/t13?,14-,18?/m0/s1
InChIKeyWMYVWQAKEPSNJP-FVRSWCFKSA-N
MW388.53 g/mol
LogP1.98
Rot. Bonds13

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

2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid (PubChem CID 70446153) has the molecular formula C18H32N2O5S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid
PubChem CID70446153
Molecular FormulaC18H32N2O5S
Molecular Weight388.53 g/mol
Exact Mass388.20
IUPAC Name2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCSC[C@@H](C(=O)O)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C18H32N2O5S/c1-3-4-5-6-7-11-26-12-14(16(22)23)20-10-8-9-18(20,17(24)25)15(21)13(2)19/h13-14H,3-12,19H2,1-2H3,(H,22,23)(H,24,25)/t13?,14-,18?/m0/s1
InChIKeyWMYVWQAKEPSNJP-FVRSWCFKSA-N
XLogP1.98
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid (CID 70446153) is 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid is CCCCCCCSC[C@@H](C(=O)O)N1CCCC1(C(=O)O)C(=O)C(C)N.
What is the InChIKey of 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WMYVWQAKEPSNJP-FVRSWCFKSA-N. The full InChI is InChI=1S/C18H32N2O5S/c1-3-4-5-6-7-11-26-12-14(16(22)23)20-10-8-9-18(20,17(24)25)15(21)13(2)19/h13-14H,3-12,19H2,1-2H3,(H,22,23)(H,24,25)/t13?,14-,18?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(1R)-1-carboxy-2-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.53 g/mol, XLogP of 1.98, 13 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-heptylsulfanylethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70446153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).