2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid

C16H30N2O5S — CID 142090734

IUPAC2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid
SMILESCCC(C(=O)NC(CCSC)C(O)C(=O)NCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H30N2O5S/c1-6-10(16(2,3)4)14(22)18-11(7-8-24-5)13(21)15(23)17-9-12(19)20/h10-11,13,21H,6-9H2,1-5H3,(H,17,23)(H,18,22)(H,19,20)
InChIKeyDWLZODWIPOSJDN-UHFFFAOYSA-N
MW362.49 g/mol
LogP0.86
Rot. Bonds10

About 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid

2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid (PubChem CID 142090734) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid
PubChem CID142090734
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Name2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid
SMILESCCC(C(=O)NC(CCSC)C(O)C(=O)NCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H30N2O5S/c1-6-10(16(2,3)4)14(22)18-11(7-8-24-5)13(21)15(23)17-9-12(19)20/h10-11,13,21H,6-9H2,1-5H3,(H,17,23)(H,18,22)(H,19,20)
InChIKeyDWLZODWIPOSJDN-UHFFFAOYSA-N
XLogP0.86
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18222856
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19997508
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride
CID 160707930
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18294056
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18222972
2-[2-(carboxymethylamino)-1-hydroxy-2-oxoethyl]butanedioic acid
CID 24800405
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18312424
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18313284
3-(2-aminopropanoylamino)-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234021
2-hydroxy-3-(methylamino)-5-methylsulfanylpentanoic acid
CID 20660327

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid (CID 142090734) is 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid is CCC(C(=O)NC(CCSC)C(O)C(=O)NCC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid?
The InChIKey is DWLZODWIPOSJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-6-10(16(2,3)4)14(22)18-11(7-8-24-5)13(21)15(23)17-9-12(19)20/h10-11,13,21H,6-9H2,1-5H3,(H,17,23)(H,18,22)(H,19,20).
What are the key properties of 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid?
2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid has a molecular weight of 362.49 g/mol, XLogP of 0.86, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2-hydroxy-5-methylsulfanylpentanoyl]amino]acetic acid is sourced from PubChem (CID 142090734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).