ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate

C10H18N2O3 — CID 59038154

IUPACethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](N)CCC(=O)NC
InChIInChI=1S/C10H18N2O3/c1-3-15-10(14)7-5-8(11)4-6-9(13)12-2/h5,7-8H,3-4,6,11H2,1-2H3,(H,12,13)/b7-5+/t8-/m0/s1
InChIKeySYFWDAXFGHTFMV-IVGLGHLBSA-N
MW214.26 g/mol
LogP-0.04
Rot. Bonds6

About ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate

ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate (PubChem CID 59038154) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate
PubChem CID59038154
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nameethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](N)CCC(=O)NC
InChIInChI=1S/C10H18N2O3/c1-3-15-10(14)7-5-8(11)4-6-9(13)12-2/h5,7-8H,3-4,6,11H2,1-2H3,(H,12,13)/b7-5+/t8-/m0/s1
InChIKeySYFWDAXFGHTFMV-IVGLGHLBSA-N
XLogP-0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 7-O-methyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enedioate
CID 71729100
methyl (E)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 44320555
ethyl (E)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 44320584
Ethyl (2E,4S)-7-amino-4-[(tert-butoxycarbonyl)amino]-7-oxo-2-heptenoate
CID 6479817
ethyl (E)-2-methyl-3-[(2S)-5-oxopyrrolidin-2-yl]prop-2-enoate
CID 135039747
(2E,4S)-4-Amino-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoic Acid Ethyl Ester
CID 11042424
ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 53340519
propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate
CID 58298919
ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 59038128
ethyl (E,4S)-4-acetamido-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 59100752
ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate
CID 59869348
ethyl (4S)-4-amino-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 69590956

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate (CID 59038154) is ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@@H](N)CCC(=O)NC.
What is the InChIKey of ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate?
The InChIKey is SYFWDAXFGHTFMV-IVGLGHLBSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-15-10(14)7-5-8(11)4-6-9(13)12-2/h5,7-8H,3-4,6,11H2,1-2H3,(H,12,13)/b7-5+/t8-/m0/s1.
What are the key properties of ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate?
ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate has a molecular weight of 214.26 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate is sourced from PubChem (CID 59038154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).