(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C15H23N3O3S — CID 5329293

IUPAC(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1
InChIInChI=1S/C15H23N3O3S/c1-8(2)6-11(17-9(3)19)13-10(14-16-4-5-22-14)7-12(18-13)15(20)21/h4-5,8,10-13,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t10-,11+,12-,13-/m1/s1
InChIKeyDMMOSNCHCAZGNV-YVECIDJPSA-N
MW325.43 g/mol
LogP1.59
Rot. Bonds6

About (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 5329293) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID5329293
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1
InChIInChI=1S/C15H23N3O3S/c1-8(2)6-11(17-9(3)19)13-10(14-16-4-5-22-14)7-12(18-13)15(20)21/h4-5,8,10-13,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t10-,11+,12-,13-/m1/s1
InChIKeyDMMOSNCHCAZGNV-YVECIDJPSA-N
XLogP1.59
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 5329293) is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1.
What is the InChIKey of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is DMMOSNCHCAZGNV-YVECIDJPSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-8(2)6-11(17-9(3)19)13-10(14-16-4-5-22-14)7-12(18-13)15(20)21/h4-5,8,10-13,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).