4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid

C12H18N2O5 — CID 61423925

IUPAC4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1occc1CN(C)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-8-9(4-6-19-8)7-14(2)12(18)13-10(3-5-15)11(16)17/h4,6,10,15H,3,5,7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyQNFZZUQLGZIRPH-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.57
Rot. Bonds6

About 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid

4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 61423925) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID61423925
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1occc1CN(C)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-8-9(4-6-19-8)7-14(2)12(18)13-10(3-5-15)11(16)17/h4,6,10,15H,3,5,7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyQNFZZUQLGZIRPH-UHFFFAOYSA-N
XLogP0.57
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61423971
(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61423829
(2R)-2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826606
(2R)-4-hydroxy-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 107826201
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61424514
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2S)-4-hydroxy-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721295
2-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 61426214
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826160
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826611
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid (CID 61423925) is 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid is Cc1occc1CN(C)C(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is QNFZZUQLGZIRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-8-9(4-6-19-8)7-14(2)12(18)13-10(3-5-15)11(16)17/h4,6,10,15H,3,5,7H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid?
4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 270.28 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61423925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).