(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid

C8H13N3O6 — CID 63307403

IUPAC(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC(N)=O)C(=O)O
InChIInChI=1S/C8H13N3O6/c1-17-6(13)2-4(7(14)15)11-8(16)10-3-5(9)12/h4H,2-3H2,1H3,(H2,9,12)(H,14,15)(H2,10,11,16)/t4-/m0/s1
InChIKeyCLSODYVSMYDULC-BYPYZUCNSA-N
MW247.21 g/mol
LogP-2.21
Rot. Bonds6

About (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307403) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307403
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC(N)=O)C(=O)O
InChIInChI=1S/C8H13N3O6/c1-17-6(13)2-4(7(14)15)11-8(16)10-3-5(9)12/h4H,2-3H2,1H3,(H2,9,12)(H,14,15)(H2,10,11,16)/t4-/m0/s1
InChIKeyCLSODYVSMYDULC-BYPYZUCNSA-N
XLogP-2.21
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80751039
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
CID 106191557
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825557
(2S)-4-amino-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 63714734
4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 61197619
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 104860995
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183537

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid (CID 63307403) is (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)NCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is CLSODYVSMYDULC-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H13N3O6/c1-17-6(13)2-4(7(14)15)11-8(16)10-3-5(9)12/h4H,2-3H2,1H3,(H2,9,12)(H,14,15)(H2,10,11,16)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 247.21 g/mol, XLogP of -2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).