(E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid

C8H11NO5 — CID 43232386

IUPAC(E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H11NO5/c1-14-8(13)4-5-9-6(10)2-3-7(11)12/h2-3H,4-5H2,1H3,(H,9,10)(H,11,12)/b3-2+
InChIKeyQJHHRUCMEOHACB-NSCUHMNNSA-N
MW201.18 g/mol
LogP-0.69
Rot. Bonds5

About (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 43232386) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid
PubChem CID43232386
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name(E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H11NO5/c1-14-8(13)4-5-9-6(10)2-3-7(11)12/h2-3H,4-5H2,1H3,(H,9,10)(H,11,12)/b3-2+
InChIKeyQJHHRUCMEOHACB-NSCUHMNNSA-N
XLogP-0.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.69
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

N-Propylmaleamic acid
CID 6020063
(2Z)-4-(Ethylamino)-4-oxo-2-butenoic acid
CID 5380356
(E)-4-(isobutylamino)-4-oxobut-2-enoic acid
CID 5929841
N-n-Propylmaleamic acid
CID 5369197
(2Z)-4-[(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 5356376
N-normal-butyl maleamic acid
CID 5355547
3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
CID 44380140
Maleamic acid, N-(3-isopropoxypropyl)-
CID 1549760
4-(Ethylamino)-4-oxobut-2-enoic acid
CID 98249
(E)-4-(butylamino)-4-oxobut-2-enoic acid
CID 5875651
4-(Butylamino)-4-oxobut-2-enoic acid
CID 97787
4-Oxo-4-(propylamino)but-2-enoic acid
CID 98250

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid (CID 43232386) is (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid is COC(=O)CCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is QJHHRUCMEOHACB-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H11NO5/c1-14-8(13)4-5-9-6(10)2-3-7(11)12/h2-3H,4-5H2,1H3,(H,9,10)(H,11,12)/b3-2+.
What are the key properties of (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 201.18 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methoxy-3-oxopropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43232386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).