[(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid

C12H22N2O4 — CID 87659747

IUPAC[(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid
SMILESCON(C)C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(13(4)12(16)17)7-9(3)11(15)14(5)18-6/h7-8,10H,1-6H3,(H,16,17)/b9-7+/t10-/m1/s1
InChIKeyCGVXBLAHMFNOBB-TTZKWOQHSA-N
MW258.32 g/mol
LogP1.59
Rot. Bonds5

About [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid

[(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid (PubChem CID 87659747) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid
PubChem CID87659747
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid
SMILESCON(C)C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(13(4)12(16)17)7-9(3)11(15)14(5)18-6/h7-8,10H,1-6H3,(H,16,17)/b9-7+/t10-/m1/s1
InChIKeyCGVXBLAHMFNOBB-TTZKWOQHSA-N
XLogP1.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 86593139
4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90424007
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123156342
(E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 154932369
(2E)-N-methoxy-N,2,5-trimethylhepta-2,5-dienamide
CID 123817540
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531
tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 90700581
(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91447782
[1-[methoxy(methyl)amino]-4,4-dimethyl-1-oxopentan-3-yl]-methylcarbamic acid
CID 170338570
tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
CID 90842401

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid?
The IUPAC name of [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid (CID 87659747) is [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid?
The canonical SMILES for [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid is CON(C)C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)O.
What is the InChIKey of [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid?
The InChIKey is CGVXBLAHMFNOBB-TTZKWOQHSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)10(13(4)12(16)17)7-9(3)11(15)14(5)18-6/h7-8,10H,1-6H3,(H,16,17)/b9-7+/t10-/m1/s1.
What are the key properties of [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid?
[(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid has a molecular weight of 258.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-6-[methoxy(methyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylcarbamic acid is sourced from PubChem (CID 87659747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).