methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate

C18H33N3O6S — CID 22861831

IUPACmethyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate
SMILESCCSC[C@@H](CCC(C)C)C(=O)N(O)C(=O)N[C@@H](CCC(=O)OC)C(=O)NC
InChIInChI=1S/C18H33N3O6S/c1-6-28-11-13(8-7-12(2)3)17(24)21(26)18(25)20-14(16(23)19-4)9-10-15(22)27-5/h12-14,26H,6-11H2,1-5H3,(H,19,23)(H,20,25)/t13-,14+/m1/s1
InChIKeyHFBSBYIIFSTFFA-KGLIPLIRSA-N
MW419.54 g/mol
LogP1.79
Rot. Bonds12

About methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate

methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate (PubChem CID 22861831) has the molecular formula C18H33N3O6S and a molecular weight of 419.54 g/mol. Its IUPAC name is methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate
PubChem CID22861831
Molecular FormulaC18H33N3O6S
Molecular Weight419.54 g/mol
Exact Mass419.21
IUPAC Namemethyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate
SMILESCCSC[C@@H](CCC(C)C)C(=O)N(O)C(=O)N[C@@H](CCC(=O)OC)C(=O)NC
InChIInChI=1S/C18H33N3O6S/c1-6-28-11-13(8-7-12(2)3)17(24)21(26)18(25)20-14(16(23)19-4)9-10-15(22)27-5/h12-14,26H,6-11H2,1-5H3,(H,19,23)(H,20,25)/t13-,14+/m1/s1
InChIKeyHFBSBYIIFSTFFA-KGLIPLIRSA-N
XLogP1.79
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate with MolForge

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Related Compounds

methyl (4S)-4-methyl-5-(methylamino)-5-oxopentanoate;propane
CID 145216603
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107829145
(2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide
CID 22879624
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
N,2,5-trimethylhexanamide
CID 78065622
methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
CID 159622507
methyl 21-methyldocosanoate
CID 14178788
(2R)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827131
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
(2R)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826825
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate?
The IUPAC name of methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate (CID 22861831) is methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate?
The canonical SMILES for methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate is CCSC[C@@H](CCC(C)C)C(=O)N(O)C(=O)N[C@@H](CCC(=O)OC)C(=O)NC.
What is the InChIKey of methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate?
The InChIKey is HFBSBYIIFSTFFA-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H33N3O6S/c1-6-28-11-13(8-7-12(2)3)17(24)21(26)18(25)20-14(16(23)19-4)9-10-15(22)27-5/h12-14,26H,6-11H2,1-5H3,(H,19,23)(H,20,25)/t13-,14+/m1/s1.
What are the key properties of methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate?
methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate has a molecular weight of 419.54 g/mol, XLogP of 1.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 22861831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).