[(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium

C18H33N2O6+ — CID 143711089

IUPAC[(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium
SMILES[H]/[O+]=C(\OC)[C@@H](NC(=O)[C@H](CC)N(C)C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C18H32N2O6/c1-7-13(20(5)17(23)26-18(2,3)4)15(21)19-14(16(22)24-6)12-8-10-25-11-9-12/h12-14H,7-11H2,1-6H3,(H,19,21)/p+1/t13-,14-/m0/s1
InChIKeyVEZFHPJOMLMQLG-KBPBESRZSA-O
MW373.47 g/mol
LogP1.69
Rot. Bonds6

About [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium

[(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium (PubChem CID 143711089) has the molecular formula C18H33N2O6+ and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium.

Molecular Properties

Compound Name[(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium
PubChem CID143711089
Molecular FormulaC18H33N2O6+
Molecular Weight373.47 g/mol
Exact Mass373.23
IUPAC Name[(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium
SMILES[H]/[O+]=C(\OC)[C@@H](NC(=O)[C@H](CC)N(C)C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C18H32N2O6/c1-7-13(20(5)17(23)26-18(2,3)4)15(21)19-14(16(22)24-6)12-8-10-25-11-9-12/h12-14H,7-11H2,1-6H3,(H,19,21)/p+1/t13-,14-/m0/s1
InChIKeyVEZFHPJOMLMQLG-KBPBESRZSA-O
XLogP1.69
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-3-(oxan-4-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 58330029
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 100747329
tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate
CID 139666952
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
methyl 3-(dimethylamino)-3-(oxan-4-yl)propanoate
CID 116910252
methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate
CID 62395274
tert-butyl N-[(2R,3S)-3-(methoxymethoxy)-1-(oxiran-2-yl)pentan-2-yl]-N-methylcarbamate
CID 11846164

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium?
The IUPAC name of [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium (CID 143711089) is [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium.
What is the SMILES notation for [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium?
The canonical SMILES for [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium is [H]/[O+]=C(\OC)[C@@H](NC(=O)[C@H](CC)N(C)C(=O)OC(C)(C)C)C1CCOCC1.
What is the InChIKey of [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium?
The InChIKey is VEZFHPJOMLMQLG-KBPBESRZSA-O. The full InChI is InChI=1S/C18H32N2O6/c1-7-13(20(5)17(23)26-18(2,3)4)15(21)19-14(16(22)24-6)12-8-10-25-11-9-12/h12-14H,7-11H2,1-6H3,(H,19,21)/p+1/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium?
[(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium has a molecular weight of 373.47 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-2-(oxan-4-yl)ethylidene]oxidanium is sourced from PubChem (CID 143711089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).