(Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid

C9H16N2O3 — CID 150900644

IUPAC(Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid
SMILESCCCN(CCN)C(=O)/C=C\C(=O)O
InChIInChI=1S/C9H16N2O3/c1-2-6-11(7-5-10)8(12)3-4-9(13)14/h3-4H,2,5-7,10H2,1H3,(H,13,14)/b4-3-
InChIKeyKZXZZGKKCDCEFH-ARJAWSKDSA-N
MW200.24 g/mol
LogP-0.18
Rot. Bonds6

About (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid

(Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid (PubChem CID 150900644) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid
PubChem CID150900644
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid
SMILESCCCN(CCN)C(=O)/C=C\C(=O)O
InChIInChI=1S/C9H16N2O3/c1-2-6-11(7-5-10)8(12)3-4-9(13)14/h3-4H,2,5-7,10H2,1H3,(H,13,14)/b4-3-
InChIKeyKZXZZGKKCDCEFH-ARJAWSKDSA-N
XLogP-0.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
N,N'-Ethylenebis(maleamic Acid)
CID 11107943
(2Z)-4-[(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 5356376
4-{[3-(Diethylamino)propyl]amino}-4-oxobut-2-enoic acid
CID 1678792
N-normal-butyl maleamic acid
CID 5355547
4-[3-(Diethylamino)propylamino]-4-oxobut-2-enoic acid
CID 2731947
4-(Ethylamino)-4-oxobut-2-enoic acid
CID 98249
(E)-4-(butylamino)-4-oxobut-2-enoic acid
CID 5875651
4-(4-Ethyl-1-piperazinyl)-4-oxo-2-butenoic acid
CID 1561995

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid (CID 150900644) is (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid is CCCN(CCN)C(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is KZXZZGKKCDCEFH-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-6-11(7-5-10)8(12)3-4-9(13)14/h3-4H,2,5-7,10H2,1H3,(H,13,14)/b4-3-.
What are the key properties of (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 150900644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).