(E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid

C9H14N2O3 — CID 101277231

IUPAC(E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid
SMILESC/C=C/NCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H14N2O3/c1-2-5-10-6-7-11-8(12)3-4-9(13)14/h2-5,10H,6-7H2,1H3,(H,11,12)(H,13,14)/b4-3+,5-2+
InChIKeyWMWNAQYHDQGKDS-JWVZGZSZSA-N
MW198.22 g/mol
LogP-0.13
Rot. Bonds6

About (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid

(E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid (PubChem CID 101277231) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid
PubChem CID101277231
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid
SMILESC/C=C/NCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H14N2O3/c1-2-5-10-6-7-11-8(12)3-4-9(13)14/h2-5,10H,6-7H2,1H3,(H,11,12)(H,13,14)/b4-3+,5-2+
InChIKeyWMWNAQYHDQGKDS-JWVZGZSZSA-N
XLogP-0.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E)-4-oxo-4-[2-[2-[2-[[(E)-prop-1-enyl]amino]ethylamino]ethylamino]ethylamino]but-2-enoic acid
CID 101277476
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(E)-4-[2-[2-[[(E)-but-1-enyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277455
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
CID 101277205
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499
(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270
(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid
CID 163282832
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid (CID 101277231) is (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid is C/C=C/NCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid?
The InChIKey is WMWNAQYHDQGKDS-JWVZGZSZSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-5-10-6-7-11-8(12)3-4-9(13)14/h2-5,10H,6-7H2,1H3,(H,11,12)(H,13,14)/b4-3+,5-2+.
What are the key properties of (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid?
(E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-[[(E)-prop-1-enyl]amino]ethylamino]but-2-enoic acid is sourced from PubChem (CID 101277231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).