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

C12H20N2O5S — CID 107457557

IUPAC2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
SMILESCC1(C)CCN(C(=O)N(CC(=O)O)CC(=O)O)CCS1
InChIInChI=1S/C12H20N2O5S/c1-12(2)3-4-13(5-6-20-12)11(19)14(7-9(15)16)8-10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWZLNZUFMAANUTA-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.80
Rot. Bonds4

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

2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid (PubChem CID 107457557) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
PubChem CID107457557
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
SMILESCC1(C)CCN(C(=O)N(CC(=O)O)CC(=O)O)CCS1
InChIInChI=1S/C12H20N2O5S/c1-12(2)3-4-13(5-6-20-12)11(19)14(7-9(15)16)8-10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWZLNZUFMAANUTA-UHFFFAOYSA-N
XLogP0.80
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid
CID 107457328
2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457391
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-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-[(2-amino-2-oxoethyl)-(4-ethyl-4-methylpiperidine-1-carbonyl)amino]acetic acid
CID 107438703
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 81115479
(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283292

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid (CID 107457557) is 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid is CC1(C)CCN(C(=O)N(CC(=O)O)CC(=O)O)CCS1.
What is the InChIKey of 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid?
The InChIKey is WZLNZUFMAANUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(2)3-4-13(5-6-20-12)11(19)14(7-9(15)16)8-10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid?
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 107457557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).