2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid

C12H18N2O4 — CID 113363536

IUPAC2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NCc1ccoc1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8(2)5-10(11(15)16)14-12(17)13-6-9-3-4-18-7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyDDSAMACIIGQAHE-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.58
Rot. Bonds6

About 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid

2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 113363536) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid
PubChem CID113363536
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NCc1ccoc1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8(2)5-10(11(15)16)14-12(17)13-6-9-3-4-18-7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyDDSAMACIIGQAHE-UHFFFAOYSA-N
XLogP1.58
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(furan-3-ylmethylcarbamoylamino)butanedioic acid
CID 104874115
4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 103997783
(2R)-4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 114005867
(2S,3R)-2-(furan-3-ylmethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966633
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
(2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104874125
(2R)-2-[(2-methoxy-4-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78919876
(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 29295898
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 62992295

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid (CID 113363536) is 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid is CC(C)CC(NC(=O)NCc1ccoc1)C(=O)O.
What is the InChIKey of 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is DDSAMACIIGQAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(2)5-10(11(15)16)14-12(17)13-6-9-3-4-18-7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid?
2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 113363536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).