2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid

C10H19NO4S — CID 81076644

IUPAC2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CSC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)16-6-8(12)11-7(5-15-4)9(13)14/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyQLXQBXJMGKFCMP-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.73
Rot. Bonds6

About 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid

2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid (PubChem CID 81076644) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
PubChem CID81076644
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CSC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)16-6-8(12)11-7(5-15-4)9(13)14/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyQLXQBXJMGKFCMP-UHFFFAOYSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
2-[(2-tert-butylsulfanylacetyl)amino]butanoic acid
CID 43469570
(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820679
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 81080047
2-tert-butylsulfanyl-N-propan-2-ylacetamide
CID 126656909
2-[[2-(cyclopropylmethylamino)acetyl]amino]-3-methoxypropanoic acid
CID 81078544
(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid
CID 131230342
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
CID 81076376
(2S)-3-methoxy-2-[[2-[[2-(propanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 89002715
2-[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]-3-methoxypropanoic acid
CID 81078363

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid (CID 81076644) is 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)CSC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid?
The InChIKey is QLXQBXJMGKFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)16-6-8(12)11-7(5-15-4)9(13)14/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid?
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81076644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).