3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid

C13H20N2O7 — CID 54285390

IUPAC3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)C(N)CC(=O)O)C(=O)OC1CCCC1
InChIInChI=1S/C13H20N2O7/c1-21-12(19)10(13(20)22-7-4-2-3-5-7)15-11(18)8(14)6-9(16)17/h7-8,10H,2-6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyRTSGCIPLUNJINX-UHFFFAOYSA-N
MW316.31 g/mol
LogP-1.07
Rot. Bonds7

About 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid

3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 54285390) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid
PubChem CID54285390
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)C(N)CC(=O)O)C(=O)OC1CCCC1
InChIInChI=1S/C13H20N2O7/c1-21-12(19)10(13(20)22-7-4-2-3-5-7)15-11(18)8(14)6-9(16)17/h7-8,10H,2-6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyRTSGCIPLUNJINX-UHFFFAOYSA-N
XLogP-1.07
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
cyclopentyl 2-aminopentanoate
CID 61278203
cyclopentyl (2S)-2-amino-3-methoxypropanoate
CID 122538889
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605500
(3S)-3-amino-4-[[(2R)-1-(2,5-dimethylcyclopentyl)oxy-3-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22839498
cyclopentyl 2-aminobutanoate;hydrochloride
CID 175315314
cyclohexyl 2,4-diamino-4-oxobutanoate
CID 22005850
3-amino-4-(cyclobutylmethylamino)-4-oxobutanoic acid
CID 64895471
(3S)-3-amino-4-[[1-(dimethylamino)-1,3-dioxo-3-(2,2,6-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 139643619
cyclopentyl 2-amino-3-hydroxypropanoate
CID 61279213
(3S)-3-amino-4-[[(2R)-3-(1,2-dimethylcyclohexyl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18606347

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid (CID 54285390) is 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid is COC(=O)C(NC(=O)C(N)CC(=O)O)C(=O)OC1CCCC1.
What is the InChIKey of 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is RTSGCIPLUNJINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-21-12(19)10(13(20)22-7-4-2-3-5-7)15-11(18)8(14)6-9(16)17/h7-8,10H,2-6,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 316.31 g/mol, XLogP of -1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-cyclopentyloxy-3-methoxy-1,3-dioxopropan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54285390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).