2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid

C9H17NO5S — CID 106244362

IUPAC2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid
SMILESCSCC(C)(O)CNC(=O)COCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-9(14,6-16-2)5-10-7(11)3-15-4-8(12)13/h14H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyTYSRBBPXFGPKDT-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.68
Rot. Bonds8

About 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid

2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid (PubChem CID 106244362) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid
PubChem CID106244362
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid
SMILESCSCC(C)(O)CNC(=O)COCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-9(14,6-16-2)5-10-7(11)3-15-4-8(12)13/h14H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyTYSRBBPXFGPKDT-UHFFFAOYSA-N
XLogP-0.68
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid
CID 106244340
2-[2-[(2-methyl-2-methylsulfonylpropyl)amino]-2-oxoethoxy]acetic acid
CID 79558619
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-(2-hydroxyphenoxy)acetamide
CID 103822579
2-(4-fluorophenoxy)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984115
4-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylpentanamide
CID 106247746
4-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pentanamide
CID 106247633
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpentanamide
CID 103522092
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pent-4-ynamide
CID 106741506
4-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methoxybutanamide
CID 106247589
2-[2-[[2-(3-amino-3-methylbutoxy)-2-methylpropyl]amino]-2-oxoethoxy]acetic acid
CID 176675274
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-naphthalen-2-yloxyacetamide
CID 71787198
2-hydroxyethyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 106248558

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid (CID 106244362) is 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid is CSCC(C)(O)CNC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid?
The InChIKey is TYSRBBPXFGPKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-9(14,6-16-2)5-10-7(11)3-15-4-8(12)13/h14H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid?
2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid has a molecular weight of 251.30 g/mol, XLogP of -0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 106244362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).