2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid

C14H21NO7 — CID 54494097

IUPAC2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid
SMILESCCOC(=O)CCC(=O)NC(CC=CCC(=O)OC)C(=O)O
InChIInChI=1S/C14H21NO7/c1-3-22-13(18)9-8-11(16)15-10(14(19)20)6-4-5-7-12(17)21-2/h4-5,10H,3,6-9H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyXXVMQTUVAPKOLE-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.41
Rot. Bonds10

About 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid

2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid (PubChem CID 54494097) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid
PubChem CID54494097
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid
SMILESCCOC(=O)CCC(=O)NC(CC=CCC(=O)OC)C(=O)O
InChIInChI=1S/C14H21NO7/c1-3-22-13(18)9-8-11(16)15-10(14(19)20)6-4-5-7-12(17)21-2/h4-5,10H,3,6-9H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyXXVMQTUVAPKOLE-UHFFFAOYSA-N
XLogP0.41
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxy-4-oxobutanoyl)amino]-4-hydroxybutanoic acid
CID 61242771
(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152551
2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid
CID 87607697
3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid
CID 101050675
ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
CID 60698765
2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467592
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
4-O-ethyl 1-O-methyl butanedioate
CID 522068
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
CID 107820770
ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid
CID 10093181
(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid
CID 88629935

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid (CID 54494097) is 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid is CCOC(=O)CCC(=O)NC(CC=CCC(=O)OC)C(=O)O.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid?
The InChIKey is XXVMQTUVAPKOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO7/c1-3-22-13(18)9-8-11(16)15-10(14(19)20)6-4-5-7-12(17)21-2/h4-5,10H,3,6-9H2,1-2H3,(H,15,16)(H,19,20).
What are the key properties of 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid?
2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid has a molecular weight of 315.32 g/mol, XLogP of 0.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid is sourced from PubChem (CID 54494097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).