(E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid

C9H13NO5 — CID 60940499

IUPAC(E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H13NO5/c1-15-9(14)3-2-6-10-7(11)4-5-8(12)13/h4-5H,2-3,6H2,1H3,(H,10,11)(H,12,13)/b5-4+
InChIKeyPUMNZOLLRCGPRM-SNAWJCMRSA-N
MW215.20 g/mol
LogP-0.30
Rot. Bonds6

About (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid (PubChem CID 60940499) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid
PubChem CID60940499
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H13NO5/c1-15-9(14)3-2-6-10-7(11)4-5-8(12)13/h4-5H,2-3,6H2,1H3,(H,10,11)(H,12,13)/b5-4+
InChIKeyPUMNZOLLRCGPRM-SNAWJCMRSA-N
XLogP-0.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-normal-butyl maleamic acid
CID 5355547
(E)-4-(butylamino)-4-oxobut-2-enoic acid
CID 5875651
4-(Butylamino)-4-oxobut-2-enoic acid
CID 97787
(Z)-4-((3-methoxypropyl)amino)-4-oxobut-2-enoic acid
CID 1678786
4-(3-Methoxypropylamino)-4-oxobut-2-enoic acid
CID 3628260
(2E)-4-[(3-methoxypropyl)amino]-4-oxobut-2-enoic acid
CID 1678788
(2Z)-4-[(3-Carboxypropyl)amino]-4-oxo-2-butenoic acid
CID 11008966
(E)-but-2-enedioic acid;pyrrolidin-2-one
CID 19757929
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
(E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid
CID 43232386
2-[(3-Carboxyprop-2-enoylamino)methyl]butanoic acid
CID 53632045
4-(3-Carboxyprop-2-enoylamino)-2-methylbutanoic acid
CID 53919322

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid (CID 60940499) is (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid is COC(=O)CCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is PUMNZOLLRCGPRM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H13NO5/c1-15-9(14)3-2-6-10-7(11)4-5-8(12)13/h4-5H,2-3,6H2,1H3,(H,10,11)(H,12,13)/b5-4+.
What are the key properties of (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 215.20 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60940499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).