2-(3-amino-4-methylthiolan-3-yl)acetic acid

C7H13NO2S — CID 165495135

IUPAC2-(3-amino-4-methylthiolan-3-yl)acetic acid
SMILESCC1CSCC1(N)CC(=O)O
InChIInChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8)2-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)
InChIKeyNSDFOCQKXNLPJH-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.54
Rot. Bonds2

About 2-(3-amino-4-methylthiolan-3-yl)acetic acid

2-(3-amino-4-methylthiolan-3-yl)acetic acid (PubChem CID 165495135) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(3-amino-4-methylthiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-amino-4-methylthiolan-3-yl)acetic acid
PubChem CID165495135
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(3-amino-4-methylthiolan-3-yl)acetic acid
SMILESCC1CSCC1(N)CC(=O)O
InChIInChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8)2-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)
InChIKeyNSDFOCQKXNLPJH-UHFFFAOYSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-amino-2-methylcyclopropyl]acetic acid
CID 171036084
2-(4-hydroxy-3,5-dimethylthian-4-yl)acetic acid
CID 83908672
2-[(1S)-1-amino-2-ethylcyclopropyl]acetic acid
CID 55288762
4-methyl-3-(methylamino)thiolane-3-carboxylic acid
CID 130520026
2-(1-amino-4-methylcyclohexyl)acetic acid
CID 64664304
2-[(1S,2S,4S)-1-(aminomethyl)-2,4-dimethylcyclopentyl]acetic acid
CID 20598296
2-(3-hydroxythietan-3-yl)acetic acid
CID 82594638
2-(1-amino-2-tert-butylcyclohexyl)acetic acid
CID 64663875
2-[(1S,2S)-1-(aminomethyl)-2-methylcyclobutyl]acetic acid
CID 57289063
3,3,4-trimethylthiolane
CID 66729923
2-[(1R,5R)-6-amino-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 178190998
2-(1,2-diaminocyclohexyl)acetic acid;hydrate
CID 70410023

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylthiolan-3-yl)acetic acid?
The IUPAC name of 2-(3-amino-4-methylthiolan-3-yl)acetic acid (CID 165495135) is 2-(3-amino-4-methylthiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-amino-4-methylthiolan-3-yl)acetic acid?
The canonical SMILES for 2-(3-amino-4-methylthiolan-3-yl)acetic acid is CC1CSCC1(N)CC(=O)O.
What is the InChIKey of 2-(3-amino-4-methylthiolan-3-yl)acetic acid?
The InChIKey is NSDFOCQKXNLPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8)2-6(9)10/h5H,2-4,8H2,1H3,(H,9,10).
What are the key properties of 2-(3-amino-4-methylthiolan-3-yl)acetic acid?
2-(3-amino-4-methylthiolan-3-yl)acetic acid has a molecular weight of 175.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylthiolan-3-yl)acetic acid is sourced from PubChem (CID 165495135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).