3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid

C10H20N2O2S — CID 107454128

IUPAC3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
SMILESCC1(C)CCN(C(CN)C(=O)O)CCS1
InChIInChI=1S/C10H20N2O2S/c1-10(2)3-4-12(5-6-15-10)8(7-11)9(13)14/h8H,3-7,11H2,1-2H3,(H,13,14)
InChIKeyQBWFFYUKJBNTSX-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.62
Rot. Bonds3

About 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid

3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid (PubChem CID 107454128) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
PubChem CID107454128
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
SMILESCC1(C)CCN(C(CN)C(=O)O)CCS1
InChIInChI=1S/C10H20N2O2S/c1-10(2)3-4-12(5-6-15-10)8(7-11)9(13)14/h8H,3-7,11H2,1-2H3,(H,13,14)
InChIKeyQBWFFYUKJBNTSX-UHFFFAOYSA-N
XLogP0.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(8-azaspiro[4.5]decan-8-yl)propanoic acid
CID 64695224
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
CID 107456007
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide
CID 107454308
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
CID 107456494
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide
CID 107454311
4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide
CID 107454007
2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid
CID 103224888
(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
CID 107457402
(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
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
3-amino-2-(2,2-dimethylpyrrolidin-1-yl)propanoic acid
CID 64695632

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid (CID 107454128) is 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid is CC1(C)CCN(C(CN)C(=O)O)CCS1.
What is the InChIKey of 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is QBWFFYUKJBNTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-10(2)3-4-12(5-6-15-10)8(7-11)9(13)14/h8H,3-7,11H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid?
3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 232.35 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 107454128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).