ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate

C25H30N2O6 — CID 102125371

IUPACethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
SMILESCCOC(=O)/C=C/C(C(C)C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O6/c1-4-31-23(28)16-15-22(19(2)3)27(25(30)33-18-21-13-9-6-10-14-21)26-24(29)32-17-20-11-7-5-8-12-20/h5-16,19,22H,4,17-18H2,1-3H3,(H,26,29)/b16-15+
InChIKeyIUCQIOMLJVECJH-FOCLMDBBSA-N
MW454.52 g/mol
LogP4.61
Rot. Bonds9

About ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate

ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate (PubChem CID 102125371) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
PubChem CID102125371
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nameethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
SMILESCCOC(=O)/C=C/C(C(C)C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O6/c1-4-31-23(28)16-15-22(19(2)3)27(25(30)33-18-21-13-9-6-10-14-21)26-24(29)32-17-20-11-7-5-8-12-20/h5-16,19,22H,4,17-18H2,1-3H3,(H,26,29)/b16-15+
InChIKeyIUCQIOMLJVECJH-FOCLMDBBSA-N
XLogP4.61
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate
CID 138981421
ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate
CID 122232290
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 101057216
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid
CID 10590691
benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138975754
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate?
The IUPAC name of ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate (CID 102125371) is ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate.
What is the SMILES notation for ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate?
The canonical SMILES for ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate is CCOC(=O)/C=C/C(C(C)C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate?
The InChIKey is IUCQIOMLJVECJH-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-31-23(28)16-15-22(19(2)3)27(25(30)33-18-21-13-9-6-10-14-21)26-24(29)32-17-20-11-7-5-8-12-20/h5-16,19,22H,4,17-18H2,1-3H3,(H,26,29)/b16-15+.
What are the key properties of ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate?
ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate has a molecular weight of 454.52 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate is sourced from PubChem (CID 102125371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).