methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate

C13H25NO4S — CID 102063562

IUPACmethyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](O)CSC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO4S/c1-8(2)10(12(17)18-6)14-11(16)9(15)7-19-13(3,4)5/h8-10,15H,7H2,1-6H3,(H,14,16)/t9-,10+/m1/s1
InChIKeyYTUNYLXWKZJNOH-ZJUUUORDSA-N
MW291.41 g/mol
LogP1.19
Rot. Bonds6

About methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate (PubChem CID 102063562) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate
PubChem CID102063562
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](O)CSC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO4S/c1-8(2)10(12(17)18-6)14-11(16)9(15)7-19-13(3,4)5/h8-10,15H,7H2,1-6H3,(H,14,16)/t9-,10+/m1/s1
InChIKeyYTUNYLXWKZJNOH-ZJUUUORDSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
methyl (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-methylbutanoate
CID 113353339
2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxybutanamide
CID 3259172
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
methyl 2-(2-bromopropanoylamino)-3-methylbutanoate
CID 82110652
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate
CID 81083004
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate
CID 57114090
methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 65132475

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate (CID 102063562) is methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](O)CSC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate?
The InChIKey is YTUNYLXWKZJNOH-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-8(2)10(12(17)18-6)14-11(16)9(15)7-19-13(3,4)5/h8-10,15H,7H2,1-6H3,(H,14,16)/t9-,10+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate has a molecular weight of 291.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 102063562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).