(2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H22N2O4S — CID 107457380

IUPAC(2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCS1
InChIInChI=1S/C13H22N2O4S/c1-13(2)3-4-14(5-6-20-13)12(19)15-8-9(16)7-10(15)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyNPYWQQDMADRVQJ-UWVGGRQHSA-N
MW302.40 g/mol
LogP0.84
Rot. Bonds1

About (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 107457380) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID107457380
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCS1
InChIInChI=1S/C13H22N2O4S/c1-13(2)3-4-14(5-6-20-13)12(19)15-8-9(16)7-10(15)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyNPYWQQDMADRVQJ-UWVGGRQHSA-N
XLogP0.84
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 107457380) is (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC1(C)CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCS1.
What is the InChIKey of (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NPYWQQDMADRVQJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-13(2)3-4-14(5-6-20-13)12(19)15-8-9(16)7-10(15)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107457380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).