(2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C15H25N3O4S — CID 166638175

IUPAC(2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H]([C@H](NC=O)C(=O)N2CCCCCC2)N[C@H]1C(=O)O
InChIInChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1
InChIKeyPMJUGUXXJDBOJL-SDDRHHMPSA-N
MW343.45 g/mol
LogP0.40
Rot. Bonds5

About (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 166638175) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID166638175
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name(2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H]([C@H](NC=O)C(=O)N2CCCCCC2)N[C@H]1C(=O)O
InChIInChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1
InChIKeyPMJUGUXXJDBOJL-SDDRHHMPSA-N
XLogP0.40
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 166638175) is (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)S[C@H]([C@H](NC=O)C(=O)N2CCCCCC2)N[C@H]1C(=O)O.
What is the InChIKey of (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PMJUGUXXJDBOJL-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1.
What are the key properties of (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(1R)-2-(azepan-1-yl)-1-formamido-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 166638175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).