methyl (2S)-2-acetamido-5-methylsulfanylpentanoate

C9H17NO3S — CID 135054614

IUPACmethyl (2S)-2-acetamido-5-methylsulfanylpentanoate
SMILESCOC(=O)[C@H](CCCSC)NC(C)=O
InChIInChI=1S/C9H17NO3S/c1-7(11)10-8(9(12)13-2)5-4-6-14-3/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyKLRHHARZTNVDHH-QMMMGPOBSA-N
MW219.31 g/mol
LogP0.81
Rot. Bonds6

About methyl (2S)-2-acetamido-5-methylsulfanylpentanoate

methyl (2S)-2-acetamido-5-methylsulfanylpentanoate (PubChem CID 135054614) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-5-methylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-5-methylsulfanylpentanoate
PubChem CID135054614
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Namemethyl (2S)-2-acetamido-5-methylsulfanylpentanoate
SMILESCOC(=O)[C@H](CCCSC)NC(C)=O
InChIInChI=1S/C9H17NO3S/c1-7(11)10-8(9(12)13-2)5-4-6-14-3/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyKLRHHARZTNVDHH-QMMMGPOBSA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
methyl (2S)-2-formamido-4-(methylsulfanyl)butanoate
CID 49858229
Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester hydrochloride
CID 6603394
N-acetylmethioninate
CID 6991985
N-Acetylnorvaline methyl ester
CID 150916
methyl (2R)-2-acetamidopentanoate
CID 11041195
S-methyl-N-acetyl-L-cysteine methylester
CID 13059384
L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
N-propanoyl-L-methioninate
CID 40561906
Methyl 2-[(2-methoxy-2-oxoacetyl)amino]-4-methylsulfanylbutanoate
CID 44322884
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-5-methylsulfanylpentanoate?
The IUPAC name of methyl (2S)-2-acetamido-5-methylsulfanylpentanoate (CID 135054614) is methyl (2S)-2-acetamido-5-methylsulfanylpentanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-5-methylsulfanylpentanoate?
The canonical SMILES for methyl (2S)-2-acetamido-5-methylsulfanylpentanoate is COC(=O)[C@H](CCCSC)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-5-methylsulfanylpentanoate?
The InChIKey is KLRHHARZTNVDHH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(11)10-8(9(12)13-2)5-4-6-14-3/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-5-methylsulfanylpentanoate?
methyl (2S)-2-acetamido-5-methylsulfanylpentanoate has a molecular weight of 219.31 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-5-methylsulfanylpentanoate is sourced from PubChem (CID 135054614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).