4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid

C10H13N3O5 — CID 103997783

IUPAC4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)NCc1ccoc1)C(=O)O
InChIInChI=1S/C10H13N3O5/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-18-5-6/h1-2,5,7H,3-4H2,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyITDCYQHAHGAUOU-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.59
Rot. Bonds6

About 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid

4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 103997783) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
PubChem CID103997783
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)NCc1ccoc1)C(=O)O
InChIInChI=1S/C10H13N3O5/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-18-5-6/h1-2,5,7H,3-4H2,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyITDCYQHAHGAUOU-UHFFFAOYSA-N
XLogP-0.59
TPSA134.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 114005867
(2S)-2-(furan-3-ylmethylcarbamoylamino)butanedioic acid
CID 104874115
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid
CID 113363536
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
4-amino-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61422524
(2S,3R)-2-(furan-3-ylmethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966633
(2R)-4-amino-2-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107826029
(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719403

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid (CID 103997783) is 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)NCc1ccoc1)C(=O)O.
What is the InChIKey of 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is ITDCYQHAHGAUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-18-5-6/h1-2,5,7H,3-4H2,(H2,11,14)(H,15,16)(H2,12,13,17).
What are the key properties of 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid?
4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 255.23 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 103997783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).