methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate

C9H18N2O4S — CID 15575143

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO
InChIInChI=1S/C9H18N2O4S/c1-15-9(14)7(3-4-16-2)11-8(13)6(10)5-12/h6-7,12H,3-5,10H2,1-2H3,(H,11,13)/t6-,7-/m0/s1
InChIKeyZKXMXGPHBWZQCJ-BQBZGAKWSA-N
MW250.32 g/mol
LogP-1.28
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 15575143) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID15575143
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO
InChIInChI=1S/C9H18N2O4S/c1-15-9(14)7(3-4-16-2)11-8(13)6(10)5-12/h6-7,12H,3-5,10H2,1-2H3,(H,11,13)/t6-,7-/m0/s1
InChIKeyZKXMXGPHBWZQCJ-BQBZGAKWSA-N
XLogP-1.28
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18224029
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18741994
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18224033
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18224019
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18742028
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909277
methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride
CID 161225910
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 25262445
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742297
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18741964
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743492

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate (CID 15575143) is methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ZKXMXGPHBWZQCJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-15-9(14)7(3-4-16-2)11-8(13)6(10)5-12/h6-7,12H,3-5,10H2,1-2H3,(H,11,13)/t6-,7-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 250.32 g/mol, XLogP of -1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 15575143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).