(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid

C11H20N2O5S — CID 107824186

IUPAC(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-18-9(14)4-3-8(11(16)17)13-10(15)7(12)5-6-19-2/h7-8H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7-,8-/m0/s1
InChIKeyXZGUMJCEOIIVIE-YUMQZZPRSA-N
MW292.36 g/mol
LogP-0.41
Rot. Bonds9

About (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107824186) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107824186
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-18-9(14)4-3-8(11(16)17)13-10(15)7(12)5-6-19-2/h7-8H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7-,8-/m0/s1
InChIKeyXZGUMJCEOIIVIE-YUMQZZPRSA-N
XLogP-0.41
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 104908451
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107824859
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18222970
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
CID 18222677
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 145456908
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909277
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 107824186) is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is XZGUMJCEOIIVIE-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-18-9(14)4-3-8(11(16)17)13-10(15)7(12)5-6-19-2/h7-8H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107824186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).