ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate

C16H30N4O6S — CID 166117812

IUPACethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESCC.COC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCSC)NC(C)=O
InChIInChI=1S/C14H24N4O6S.C2H6/c1-9(19)18-10(4-5-25-3)14(23)17-7-12(21)15-6-11(20)16-8-13(22)24-2;1-2/h10H,4-8H2,1-3H3,(H,15,21)(H,16,20)(H,17,23)(H,18,19);1-2H3
InChIKeyPFGOOFMHGZZWMW-UHFFFAOYSA-N
MW406.51 g/mol
LogP-1.21
Rot. Bonds11

About ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate

ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 166117812) has the molecular formula C16H30N4O6S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate
PubChem CID166117812
Molecular FormulaC16H30N4O6S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Nameethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESCC.COC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCSC)NC(C)=O
InChIInChI=1S/C14H24N4O6S.C2H6/c1-9(19)18-10(4-5-25-3)14(23)17-7-12(21)15-6-11(20)16-8-13(22)24-2;1-2/h10H,4-8H2,1-3H3,(H,15,21)(H,16,20)(H,17,23)(H,18,19);1-2H3
InChIKeyPFGOOFMHGZZWMW-UHFFFAOYSA-N
XLogP-1.21
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
CID 171838361
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
N-[2-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanyl-2-[[2-(propanoylamino)acetyl]amino]butanamide
CID 176574746
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate
CID 170583957
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
CID 170843089
CID 170843089
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18313284
methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
CID 170583956
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 154734792
bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate (CID 166117812) is ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate is CC.COC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCSC)NC(C)=O.
What is the InChIKey of ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is PFGOOFMHGZZWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O6S.C2H6/c1-9(19)18-10(4-5-25-3)14(23)17-7-12(21)15-6-11(20)16-8-13(22)24-2;1-2/h10H,4-8H2,1-3H3,(H,15,21)(H,16,20)(H,17,23)(H,18,19);1-2H3.
What are the key properties of ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate?
ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 406.51 g/mol, XLogP of -1.21, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 166117812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).