(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid

C12H21NO5S — CID 107820679

IUPAC(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)CSC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-12(2,3)19-7-9(14)13-8(11(16)17)5-6-10(15)18-4/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17)/t8-/m1/s1
InChIKeyGKHQVXMBONUFGK-MRVPVSSYSA-N
MW291.37 g/mol
LogP1.04
Rot. Bonds7

About (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820679) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820679
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)CSC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-12(2,3)19-7-9(14)13-8(11(16)17)5-6-10(15)18-4/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17)/t8-/m1/s1
InChIKeyGKHQVXMBONUFGK-MRVPVSSYSA-N
XLogP1.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
CID 81076644
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
2-[(2-tert-butylsulfanylacetyl)amino]butanoic acid
CID 43469570
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
(2S)-2-[[2-(ethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005133
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 103930427
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141
5-methoxy-5-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]pentanoic acid
CID 103206219
5-methoxy-5-oxo-2-[[2-(prop-2-ynylamino)acetyl]amino]pentanoic acid
CID 82787521
(2S)-2-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824278

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820679) is (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)CSC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is GKHQVXMBONUFGK-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-12(2,3)19-7-9(14)13-8(11(16)17)5-6-10(15)18-4/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 291.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).