2-[propan-2-yl(thian-3-yl)amino]acetic acid

C10H19NO2S — CID 65056697

IUPAC2-[propan-2-yl(thian-3-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C1CCCSC1
InChIInChI=1S/C10H19NO2S/c1-8(2)11(6-10(12)13)9-4-3-5-14-7-9/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyRTTPFQINDRVVJE-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.68
Rot. Bonds4

About 2-[propan-2-yl(thian-3-yl)amino]acetic acid

2-[propan-2-yl(thian-3-yl)amino]acetic acid (PubChem CID 65056697) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-[propan-2-yl(thian-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl(thian-3-yl)amino]acetic acid
PubChem CID65056697
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-[propan-2-yl(thian-3-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C1CCCSC1
InChIInChI=1S/C10H19NO2S/c1-8(2)11(6-10(12)13)9-4-3-5-14-7-9/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyRTTPFQINDRVVJE-UHFFFAOYSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-Dimethylthiomorpholin-4-yl)acetic acid hydrochloride
CID 145867411
2-[Thian-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265746
2-[Thian-3-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265966
2-[(5,5-Dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79947410
2-[(2-Methylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79952375
2-[(4,4-Dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79955286
4-Methylthiomorpholine-3-carboxylic acid
CID 21414977
2-[[(2R)-1-methylpiperidin-2-yl]methylsulfanyl]acetic acid
CID 53739774
2-[(1-Methylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 53739775
2-[4-(Carboxymethylsulfanyl)piperidin-1-yl]acetic acid
CID 67400521
4-Butylthiomorpholine-3-carboxylic acid
CID 68403444
4-(3,3-Dimethylbutyl)thiomorpholine-3-carboxylic acid
CID 68403687

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(thian-3-yl)amino]acetic acid?
The IUPAC name of 2-[propan-2-yl(thian-3-yl)amino]acetic acid (CID 65056697) is 2-[propan-2-yl(thian-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl(thian-3-yl)amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl(thian-3-yl)amino]acetic acid is CC(C)N(CC(=O)O)C1CCCSC1.
What is the InChIKey of 2-[propan-2-yl(thian-3-yl)amino]acetic acid?
The InChIKey is RTTPFQINDRVVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)11(6-10(12)13)9-4-3-5-14-7-9/h8-9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[propan-2-yl(thian-3-yl)amino]acetic acid?
2-[propan-2-yl(thian-3-yl)amino]acetic acid has a molecular weight of 217.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(thian-3-yl)amino]acetic acid is sourced from PubChem (CID 65056697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).