ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate

C18H38N2O5S — CID 154660462

IUPACethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate
SMILESCC.CC.CCC(=O)SC.CN[C@@H](CCC(=O)OC)C(=O)NCC(C)=O
InChIInChI=1S/C10H18N2O4.C4H8OS.2C2H6/c1-7(13)6-12-10(15)8(11-2)4-5-9(14)16-3;1-3-4(5)6-2;2*1-2/h8,11H,4-6H2,1-3H3,(H,12,15);3H2,1-2H3;2*1-2H3/t8-;;;/m0.../s1
InChIKeyJVPOMSQSXFSARE-CZDIJEQGSA-N
MW394.58 g/mol
LogP2.57
Rot. Bonds8

About ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate

ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate (PubChem CID 154660462) has the molecular formula C18H38N2O5S and a molecular weight of 394.58 g/mol. Its IUPAC name is ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate.

Molecular Properties

Compound Nameethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate
PubChem CID154660462
Molecular FormulaC18H38N2O5S
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Nameethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate
SMILESCC.CC.CCC(=O)SC.CN[C@@H](CCC(=O)OC)C(=O)NCC(C)=O
InChIInChI=1S/C10H18N2O4.C4H8OS.2C2H6/c1-7(13)6-12-10(15)8(11-2)4-5-9(14)16-3;1-3-4(5)6-2;2*1-2/h8,11H,4-6H2,1-3H3,(H,12,15);3H2,1-2H3;2*1-2H3/t8-;;;/m0.../s1
InChIKeyJVPOMSQSXFSARE-CZDIJEQGSA-N
XLogP2.57
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate
CID 154660465
(4R)-4-(methylamino)-5-oxo-5-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]pentanoic acid
CID 168928235
5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174184455
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
methyl (4S)-4-methyl-5-(methylamino)-5-oxopentanoate;propane
CID 145216603
methyl 6-oxo-6-(2-oxopropylamino)hexanoate
CID 166976916
2-[2-(methylamino)pentanoylamino]acetic acid
CID 154969168
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate
CID 166117812
methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate
CID 170205804
dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate?
The IUPAC name of ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate (CID 154660462) is ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate.
What is the SMILES notation for ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate?
The canonical SMILES for ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate is CC.CC.CCC(=O)SC.CN[C@@H](CCC(=O)OC)C(=O)NCC(C)=O.
What is the InChIKey of ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate?
The InChIKey is JVPOMSQSXFSARE-CZDIJEQGSA-N. The full InChI is InChI=1S/C10H18N2O4.C4H8OS.2C2H6/c1-7(13)6-12-10(15)8(11-2)4-5-9(14)16-3;1-3-4(5)6-2;2*1-2/h8,11H,4-6H2,1-3H3,(H,12,15);3H2,1-2H3;2*1-2H3/t8-;;;/m0.../s1.
What are the key properties of ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate?
ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate has a molecular weight of 394.58 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate is sourced from PubChem (CID 154660462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).