methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate

C10H18N2O4 — CID 89434305

IUPACmethyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCC(O)CCN
InChIInChI=1S/C10H18N2O4/c1-16-10(15)3-2-9(14)12-7-5-8(13)4-6-11/h2-3,8,13H,4-7,11H2,1H3,(H,12,14)/b3-2+
InChIKeySSYBIOAMASVZDQ-NSCUHMNNSA-N
MW230.26 g/mol
LogP-1.07
Rot. Bonds7

About methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate

methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate (PubChem CID 89434305) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate
PubChem CID89434305
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Namemethyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCC(O)CCN
InChIInChI=1S/C10H18N2O4/c1-16-10(15)3-2-9(14)12-7-5-8(13)4-6-11/h2-3,8,13H,4-7,11H2,1H3,(H,12,14)/b3-2+
InChIKeySSYBIOAMASVZDQ-NSCUHMNNSA-N
XLogP-1.07
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate (CID 89434305) is methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCCC(O)CCN.
What is the InChIKey of methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate?
The InChIKey is SSYBIOAMASVZDQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-16-10(15)3-2-9(14)12-7-5-8(13)4-6-11/h2-3,8,13H,4-7,11H2,1H3,(H,12,14)/b3-2+.
What are the key properties of methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate?
methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate has a molecular weight of 230.26 g/mol, XLogP of -1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 89434305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).