3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid

C12H16ClNO4 — CID 75418009

IUPAC3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1ccc(Cl)o1
InChIInChI=1S/C12H16ClNO4/c1-8(2)7-14(6-5-11(15)16)12(17)9-3-4-10(13)18-9/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyATTCGOCSQQZHLX-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.51
Rot. Bonds6

About 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid

3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 75418009) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID75418009
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1ccc(Cl)o1
InChIInChI=1S/C12H16ClNO4/c1-8(2)7-14(6-5-11(15)16)12(17)9-3-4-10(13)18-9/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyATTCGOCSQQZHLX-UHFFFAOYSA-N
XLogP2.51
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836895
3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 120516410
3-[2-methylpropyl-(5-methyl-4-sulfamoylfuran-2-carbonyl)amino]propanoic acid
CID 119190573
3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
CID 82325595
2-[(5-chlorofuran-2-carbonyl)-methylamino]acetic acid
CID 28790003
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119190582
3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65493090
3-[(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516514
5-bromo-N,N-bis(3-methylbutyl)furan-2-carboxamide
CID 60653081
3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 61006997
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
5-chloro-N-(2-chloropropyl)furan-2-carboxamide
CID 106689974

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid (CID 75418009) is 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1ccc(Cl)o1.
What is the InChIKey of 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is ATTCGOCSQQZHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-8(2)7-14(6-5-11(15)16)12(17)9-3-4-10(13)18-9/h3-4,8H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 273.72 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 75418009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).