(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid

C10H16N2O7 — CID 63305115

IUPAC(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)CCNC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C10H16N2O7/c1-18-7(13)3-4-11-10(17)12-6(9(15)16)5-8(14)19-2/h6H,3-5H2,1-2H3,(H,15,16)(H2,11,12,17)/t6-/m0/s1
InChIKeyBYBZYRKSVWMZGF-LURJTMIESA-N
MW276.25 g/mol
LogP-1.13
Rot. Bonds7

About (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63305115) has the molecular formula C10H16N2O7 and a molecular weight of 276.25 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63305115
Molecular FormulaC10H16N2O7
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)CCNC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C10H16N2O7/c1-18-7(13)3-4-11-10(17)12-6(9(15)16)5-8(14)19-2/h6H,3-5H2,1-2H3,(H,15,16)(H2,11,12,17)/t6-/m0/s1
InChIKeyBYBZYRKSVWMZGF-LURJTMIESA-N
XLogP-1.13
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494173
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828861
(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
CID 106191557
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828756
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
CID 63305203

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid (CID 63305115) is (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid is COC(=O)CCNC(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is BYBZYRKSVWMZGF-LURJTMIESA-N. The full InChI is InChI=1S/C10H16N2O7/c1-18-7(13)3-4-11-10(17)12-6(9(15)16)5-8(14)19-2/h6H,3-5H2,1-2H3,(H,15,16)(H2,11,12,17)/t6-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 276.25 g/mol, XLogP of -1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63305115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).