2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid

C12H17NO4 — CID 55123873

IUPAC2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCc1ccco1)C(C)(C)C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2,11(15)16)13(3)10(14)7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyATWXBKSDBRJPOP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.53
Rot. Bonds5

About 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid

2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 55123873) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID55123873
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCc1ccco1)C(C)(C)C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2,11(15)16)13(3)10(14)7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyATWXBKSDBRJPOP-UHFFFAOYSA-N
XLogP1.53
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(furan-2-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 79290960
2-[3-(furan-2-yl)propanoyl-methylamino]acetic acid
CID 28778124
2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid
CID 79266775
4-[3-(furan-2-yl)propanoyl-methylamino]benzoic acid
CID 104698066
2-[3-(furan-2-yl)propanoyl-methylamino]propanoic acid
CID 62626533
N-(2-bromoethyl)-3-(furan-2-yl)-N-methylpropanamide
CID 80659443
3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid
CID 61008139
N-(2-aminopropyl)-3-(furan-2-yl)-N-methylpropanamide
CID 63754121
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 79667566
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(furan-2-yl)-N-methylpropanamide
CID 63223498
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid (CID 55123873) is 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCc1ccco1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ATWXBKSDBRJPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,11(15)16)13(3)10(14)7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55123873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).