2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid

C11H21NO3S — CID 23588152

IUPAC2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CN(C(=O)CSCC(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-8(2)5-12(9(3)4)10(13)6-16-7-11(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyNGVIWUGPEBBLIC-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.70
Rot. Bonds7

About 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 23588152) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID23588152
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CN(C(=O)CSCC(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-8(2)5-12(9(3)4)10(13)6-16-7-11(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyNGVIWUGPEBBLIC-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-({[Cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)acetic acid
CID 2497399
[(3-Acetylsulfanyl-2-methyl-propionyl)-isopropyl-amino]-acetic acid
CID 44373292
2-(((Diethylcarbamoyl)methyl)sulfanyl)acetic acid
CID 2497542
2-[2-Oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
CID 104569556
2-[2-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 113225044
acetic acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 21896365
2-[2-(Diethylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 24701501
2-[2-(Dibutylamino)-2-oxoethyl]sulfanylacetic acid
CID 43240957
(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]propanoic acid
CID 57098929
(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
CID 57301805
2-[[3-(2,2-Dimethylpropanoylsulfanyl)-2-methylpropanoyl]-propan-2-ylamino]acetic acid
CID 58153690
2-[(2S)-3-methyl-2-[methyl(propan-2-yl)carbamoyl]butyl]sulfanylacetic acid
CID 87280866

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 23588152) is 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid is CC(C)CN(C(=O)CSCC(=O)O)C(C)C.
What is the InChIKey of 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NGVIWUGPEBBLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)5-12(9(3)4)10(13)6-16-7-11(14)15/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 247.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 23588152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).