(3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid

C18H26N2O3S — CID 68985482

IUPAC(3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid
SMILESCCSc1ccccc1C(=O)N(CC(C)C)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C18H26N2O3S/c1-4-24-16-8-6-5-7-15(16)17(21)20(11-13(2)3)14-9-10-19(12-14)18(22)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyGCMVHGSLSBATNX-AWEZNQCLSA-N
MW350.48 g/mol
LogP3.65
Rot. Bonds6

About (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid

(3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 68985482) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID68985482
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid
SMILESCCSc1ccccc1C(=O)N(CC(C)C)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C18H26N2O3S/c1-4-24-16-8-6-5-7-15(16)17(21)20(11-13(2)3)14-9-10-19(12-14)18(22)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyGCMVHGSLSBATNX-AWEZNQCLSA-N
XLogP3.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid (CID 68985482) is (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid is CCSc1ccccc1C(=O)N(CC(C)C)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is GCMVHGSLSBATNX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-4-24-16-8-6-5-7-15(16)17(21)20(11-13(2)3)14-9-10-19(12-14)18(22)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 350.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68985482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).