2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C9H15NO3S — CID 104588516

IUPAC2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1(CNC(=O)CSCC(=O)O)CC1
InChIInChI=1S/C9H15NO3S/c1-9(2-3-9)6-10-7(11)4-14-5-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyHILQNGVHDCKKST-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.72
Rot. Bonds6

About 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104588516) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104588516
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1(CNC(=O)CSCC(=O)O)CC1
InChIInChI=1S/C9H15NO3S/c1-9(2-3-9)6-10-7(11)4-14-5-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyHILQNGVHDCKKST-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570230
2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570312
2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid
CID 114615305
3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid
CID 104889410
2-methoxy-N-[(1-methylcyclopropyl)methyl]acetamide
CID 103722186
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570038
2-cyano-N-[(1-methylcyclopropyl)methyl]acetamide
CID 104919970
5-[(1-methylcyclopentyl)methylamino]-5-oxopentanoic acid
CID 63822209
2-[2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 139516852
6-[(1,4-dimethylpiperidin-4-yl)methylamino]-6-oxohexanoic acid
CID 107163135
2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573216

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104588516) is 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid is CC1(CNC(=O)CSCC(=O)O)CC1.
What is the InChIKey of 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is HILQNGVHDCKKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-9(2-3-9)6-10-7(11)4-14-5-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 217.29 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104588516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).