methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C12H22N2O8S — CID 168976058

IUPACmethanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCO.COOC(=O)CNC(=O)C(CS)NC(=O)CCCC(=O)O
InChIInChI=1S/C11H18N2O7S.CH4O/c1-19-20-10(17)5-12-11(18)7(6-21)13-8(14)3-2-4-9(15)16;1-2/h7,21H,2-6H2,1H3,(H,12,18)(H,13,14)(H,15,16);2H,1H3
InChIKeyCCMOKEUNHRWIKF-UHFFFAOYSA-N
MW354.38 g/mol
LogP-1.51
Rot. Bonds10

About methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 168976058) has the molecular formula C12H22N2O8S and a molecular weight of 354.38 g/mol. Its IUPAC name is methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Namemethanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID168976058
Molecular FormulaC12H22N2O8S
Molecular Weight354.38 g/mol
Exact Mass354.11
IUPAC Namemethanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCO.COOC(=O)CNC(=O)C(CS)NC(=O)CCCC(=O)O
InChIInChI=1S/C11H18N2O7S.CH4O/c1-19-20-10(17)5-12-11(18)7(6-21)13-8(14)3-2-4-9(15)16;1-2/h7,21H,2-6H2,1H3,(H,12,18)(H,13,14)(H,15,16);2H,1H3
InChIKeyCCMOKEUNHRWIKF-UHFFFAOYSA-N
XLogP-1.51
TPSA151.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 129191219
5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane;methanol;methyl 2-methyl-4-oxobutanoate
CID 144706112
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
(2S)-2-amino-6-[[(2R)-1-(carboxymethyl(15N)amino)-1-oxo-3-sulfanyl(313C)propan-2-yl]amino]-6-oxohexanoic acid
CID 23254425
2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 144508939
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
5-[[(2R)-3-[[(2R)-2-(4-carboxybutanoylamino)-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 135274397
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 90412230
5-[[1,5-bis(ethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145326538
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058

Frequently Asked Questions

What is the IUPAC name of methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 168976058) is methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CO.COOC(=O)CNC(=O)C(CS)NC(=O)CCCC(=O)O.
What is the InChIKey of methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is CCMOKEUNHRWIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O7S.CH4O/c1-19-20-10(17)5-12-11(18)7(6-21)13-8(14)3-2-4-9(15)16;1-2/h7,21H,2-6H2,1H3,(H,12,18)(H,13,14)(H,15,16);2H,1H3.
What are the key properties of methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 354.38 g/mol, XLogP of -1.51, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;5-[[1-[(2-methylperoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168976058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).