2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid

C12H22N2O3S — CID 107457328

IUPAC2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H22N2O3S/c1-4-13(9-10(15)16)11(17)14-6-5-12(2,3)18-8-7-14/h4-9H2,1-3H3,(H,15,16)
InChIKeyPCRNPSZPGGOTAL-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.73
Rot. Bonds3

About 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid

2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid (PubChem CID 107457328) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid
PubChem CID107457328
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H22N2O3S/c1-4-13(9-10(15)16)11(17)14-6-5-12(2,3)18-8-7-14/h4-9H2,1-3H3,(H,15,16)
InChIKeyPCRNPSZPGGOTAL-UHFFFAOYSA-N
XLogP1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457391
2-[ethyl(pyrrolidine-1-carbonyl)amino]acetic acid
CID 61187489
2-[carboxymethyl-(4,4-dimethylpiperidine-1-carbonyl)amino]acetic acid
CID 63645830
2-[carboxymethyl-(4,4-diethylpiperidine-1-carbonyl)amino]acetic acid
CID 63646841
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
CID 107453679
2-[ethyl-(4-hydroxypiperidine-1-carbonyl)amino]acetic acid
CID 61190974
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
2-[ethyl-[4-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 61195912
1-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124064

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid (CID 107457328) is 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid?
The InChIKey is PCRNPSZPGGOTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-13(9-10(15)16)11(17)14-6-5-12(2,3)18-8-7-14/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid?
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid is sourced from PubChem (CID 107457328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).