methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate

C10H17N3O4 — CID 118726794

IUPACmethyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C
InChIInChI=1S/C10H17N3O4/c1-13(2)10(16)7(11)6-12-8(14)4-5-9(15)17-3/h4-5,7H,6,11H2,1-3H3,(H,12,14)/b5-4+/t7-/m0/s1
InChIKeyNPENBGUOVNCYAJ-KPJROHGDSA-N
MW243.26 g/mol
LogP-1.75
Rot. Bonds5

About methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 118726794) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID118726794
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Namemethyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C
InChIInChI=1S/C10H17N3O4/c1-13(2)10(16)7(11)6-12-8(14)4-5-9(15)17-3/h4-5,7H,6,11H2,1-3H3,(H,12,14)/b5-4+/t7-/m0/s1
InChIKeyNPENBGUOVNCYAJ-KPJROHGDSA-N
XLogP-1.75
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
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-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 118726794) is methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C.
What is the InChIKey of methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is NPENBGUOVNCYAJ-KPJROHGDSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-13(2)10(16)7(11)6-12-8(14)4-5-9(15)17-3/h4-5,7H,6,11H2,1-3H3,(H,12,14)/b5-4+/t7-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 243.26 g/mol, XLogP of -1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 118726794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).