ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate

C9H18N2O3S — CID 22691877

IUPACethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)/t7-/m0/s1
InChIKeyCSNCNQVYZGYQLG-ZETCQYMHSA-N
MW234.32 g/mol
LogP-0.25
Rot. Bonds7

About ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate

ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate (PubChem CID 22691877) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate
PubChem CID22691877
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)/t7-/m0/s1
InChIKeyCSNCNQVYZGYQLG-ZETCQYMHSA-N
XLogP-0.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

L-Methionylglycine
CID 6992930
Methionylmethionine
CID 104294
Methionylglycine
CID 259185
Methionylalanine
CID 14878381
methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
L-Methionyl-L-alanine
CID 7009581
N-formylmethionylalanine
CID 4363
H-Met-met-OH
CID 6993082
H-Met-gly-gly-OH
CID 7019095
Methyl 2-[2-acetamido-4-(methylsulfanyl)butanamido]acetate
CID 3128470
2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester hydrochloride
CID 6603394
Alanyl-methionine
CID 85744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate (CID 22691877) is ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](N)CCSC.
What is the InChIKey of ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate?
The InChIKey is CSNCNQVYZGYQLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)/t7-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate?
ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate has a molecular weight of 234.32 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate is sourced from PubChem (CID 22691877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).