(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid

C12H16N2O6 — CID 63304810

IUPAC(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(C)Cc1ccoc1)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-14(6-8-3-4-20-7-8)12(18)13-9(11(16)17)5-10(15)19-2/h3-4,7,9H,5-6H2,1-2H3,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyCRNZOIOMWSVXJX-VIFPVBQESA-N
MW284.27 g/mol
LogP0.44
Rot. Bonds6

About (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63304810) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63304810
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(C)Cc1ccoc1)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-14(6-8-3-4-20-7-8)12(18)13-9(11(16)17)5-10(15)19-2/h3-4,7,9H,5-6H2,1-2H3,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyCRNZOIOMWSVXJX-VIFPVBQESA-N
XLogP0.44
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61422524
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61422523
(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909999
2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-2-phenylacetic acid
CID 61422318
1-(furan-3-ylmethyl)-3-hydroxy-1-methylurea
CID 54330793
(2S)-3-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 107838816
(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 63305347
2-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65223341
ethyl 2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]acetate
CID 47337990
(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304857
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853
(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 104868684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63304810) is (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)N(C)Cc1ccoc1)C(=O)O.
What is the InChIKey of (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is CRNZOIOMWSVXJX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O6/c1-14(6-8-3-4-20-7-8)12(18)13-9(11(16)17)5-10(15)19-2/h3-4,7,9H,5-6H2,1-2H3,(H,13,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63304810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).