ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate

C17H31NO4S — CID 131719291

IUPACethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)C(CSC(C)=O)CC(C)C
InChIInChI=1S/C17H31NO4S/c1-7-22-17(21)15(9-12(4)5)18-16(20)14(8-11(2)3)10-23-13(6)19/h11-12,14-15H,7-10H2,1-6H3,(H,18,20)/t14?,15-/m0/s1
InChIKeyWFXVPPRROAJKGU-LOACHALJSA-N
MW345.51 g/mol
LogP3.02
Rot. Bonds10

About ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 131719291) has the molecular formula C17H31NO4S and a molecular weight of 345.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID131719291
Molecular FormulaC17H31NO4S
Molecular Weight345.51 g/mol
Exact Mass345.20
IUPAC Nameethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)C(CSC(C)=O)CC(C)C
InChIInChI=1S/C17H31NO4S/c1-7-22-17(21)15(9-12(4)5)18-16(20)14(8-11(2)3)10-23-13(6)19/h11-12,14-15H,7-10H2,1-6H3,(H,18,20)/t14?,15-/m0/s1
InChIKeyWFXVPPRROAJKGU-LOACHALJSA-N
XLogP3.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Leucine, N-(((diethoxyphosphinothioyl)thio)acetyl)-, ethyl ester
CID 209296
ethyl (2R)-2-[[1-(acetylsulfanylmethyl)cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 44461538
methyl 10-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate
CID 127037937
l-Methionine, n-heptafluorobutyryl-, isohexyl ester
CID 91691542
l-Methionine, n-pentafluoropropionyl-, isohexyl ester
CID 91735677
trans-(3S,15S)-15-(2-methylsulfanylethyl)-3-propan-2-yl-1-oxa-4,14-diazacyclohexadecane-2,5,13-trione
CID 177654634
l-Methionyl-l-methionine, n-pentafluoropropionyl-, isohexyl ester
CID 91740559
l-Cysteine, N,S-bis(caproyl)-, methyl ester
CID 531529
Methyl 4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate
CID 43404296
Boc-L-Cys(Me)-L-Leu-OMe
CID 132521468
ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 135000691
methyl (2S)-2-acetamido-5-methylsulfanylpentanoate
CID 135054614

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate (CID 131719291) is ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)C(CSC(C)=O)CC(C)C.
What is the InChIKey of ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is WFXVPPRROAJKGU-LOACHALJSA-N. The full InChI is InChI=1S/C17H31NO4S/c1-7-22-17(21)15(9-12(4)5)18-16(20)14(8-11(2)3)10-23-13(6)19/h11-12,14-15H,7-10H2,1-6H3,(H,18,20)/t14?,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 345.51 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 131719291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).