(2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid

C12H19NO6 — CID 88721105

IUPAC(2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid
SMILESCCCCOC(=O)C=C(C)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H19NO6/c1-3-4-5-19-11(16)6-8(2)13-9(12(17)18)7-10(14)15/h6,9,13H,3-5,7H2,1-2H3,(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyHNNAJCKYAZZJLW-VIFPVBQESA-N
MW273.28 g/mol
LogP0.75
Rot. Bonds9

About (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid

(2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid (PubChem CID 88721105) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid
PubChem CID88721105
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name(2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid
SMILESCCCCOC(=O)C=C(C)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H19NO6/c1-3-4-5-19-11(16)6-8(2)13-9(12(17)18)7-10(14)15/h6,9,13H,3-5,7H2,1-2H3,(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyHNNAJCKYAZZJLW-VIFPVBQESA-N
XLogP0.75
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid (CID 88721105) is (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid is CCCCOC(=O)C=C(C)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid?
The InChIKey is HNNAJCKYAZZJLW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO6/c1-3-4-5-19-11(16)6-8(2)13-9(12(17)18)7-10(14)15/h6,9,13H,3-5,7H2,1-2H3,(H,14,15)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid?
(2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid has a molecular weight of 273.28 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-butoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid is sourced from PubChem (CID 88721105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).