(E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid

C14H20N2O6 — CID 18730699

IUPAC(E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H20N2O6/c1-2-3-9-16(12(18)5-7-14(21)22)10-8-15-11(17)4-6-13(19)20/h4-7H,2-3,8-10H2,1H3,(H,15,17)(H,19,20)(H,21,22)/b6-4+,7-5+
InChIKeyPTGCNBFQTUDNTE-YDFGWWAZSA-N
MW312.32 g/mol
LogP0.01
Rot. Bonds10

About (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 18730699) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID18730699
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H20N2O6/c1-2-3-9-16(12(18)5-7-14(21)22)10-8-15-11(17)4-6-13(19)20/h4-7H,2-3,8-10H2,1H3,(H,15,17)(H,19,20)(H,21,22)/b6-4+,7-5+
InChIKeyPTGCNBFQTUDNTE-YDFGWWAZSA-N
XLogP0.01
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

N-Propylmaleamic acid
CID 6020063
(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
(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
3-[(2-Methylpropyl)carbamoyl]prop-2-enoic acid
CID 244593

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid (CID 18730699) is (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid is CCCCN(CCNC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is PTGCNBFQTUDNTE-YDFGWWAZSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-2-3-9-16(12(18)5-7-14(21)22)10-8-15-11(17)4-6-13(19)20/h4-7H,2-3,8-10H2,1H3,(H,15,17)(H,19,20)(H,21,22)/b6-4+,7-5+.
What are the key properties of (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 312.32 g/mol, XLogP of 0.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[butyl-[(E)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).