ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C19H34N2O4 — CID 58650392

IUPACethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(C)=O)C(C)(C)C
InChIInChI=1S/C19H34N2O4/c1-10-25-18(24)13(4)11-15(12(2)3)21(9)17(23)16(19(6,7)8)20-14(5)22/h11-12,15-16H,10H2,1-9H3,(H,20,22)/b13-11+/t15-,16-/m1/s1
InChIKeyHOOMLYSDLGTPCR-SXRGSSEVSA-N
MW354.49 g/mol
LogP2.53
Rot. Bonds7

About ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 58650392) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID58650392
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(C)=O)C(C)(C)C
InChIInChI=1S/C19H34N2O4/c1-10-25-18(24)13(4)11-15(12(2)3)21(9)17(23)16(19(6,7)8)20-14(5)22/h11-12,15-16H,10H2,1-9H3,(H,20,22)/b13-11+/t15-,16-/m1/s1
InChIKeyHOOMLYSDLGTPCR-SXRGSSEVSA-N
XLogP2.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Related Compounds

L-Valinamide, N,3-dimethyl-L-valyl-N-[(1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl]-N,3-dimethyl-
CID 9844516
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 9908805
ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
CID 11249418
(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 10894587
(E,4S)-4-[[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11014070
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386598
ethyl (E,4S)-6-methyl-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]hept-2-enoate
CID 44386658
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386760
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649885
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58822375
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 71211024
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 89273130

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 58650392) is ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(C)=O)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is HOOMLYSDLGTPCR-SXRGSSEVSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-10-25-18(24)13(4)11-15(12(2)3)21(9)17(23)16(19(6,7)8)20-14(5)22/h11-12,15-16H,10H2,1-9H3,(H,20,22)/b13-11+/t15-,16-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 354.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 58650392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).