2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid

C13H19NO4 — CID 79266775

IUPAC2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)CCc1ccco1
InChIInChI=1S/C13H19NO4/c1-13(2,3)14(9-12(16)17)11(15)7-6-10-5-4-8-18-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyBKHBUCUNGQXHBA-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.92
Rot. Bonds5

About 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid

2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid (PubChem CID 79266775) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid
PubChem CID79266775
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)CCc1ccco1
InChIInChI=1S/C13H19NO4/c1-13(2,3)14(9-12(16)17)11(15)7-6-10-5-4-8-18-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyBKHBUCUNGQXHBA-UHFFFAOYSA-N
XLogP1.92
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(furan-2-yl)propanoyl-methylamino]acetic acid
CID 28778124
2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 55123873
3-(furan-2-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 79290960
3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid
CID 61008139
4-[3-(furan-2-yl)propanoyl-methylamino]benzoic acid
CID 104698066
2-[3-(furan-2-yl)propanoyl-methylamino]propanoic acid
CID 62626533
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
N-(2-bromoethyl)-3-(furan-2-yl)-N-methylpropanamide
CID 80659443
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 79667566
4-[3-(furan-2-yl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66238169
methyl 2-[ethyl-[3-(furan-2-yl)propanoyl]amino]acetate
CID 54979232
N-(2-chloroethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 63395584

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid (CID 79266775) is 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)CCc1ccco1.
What is the InChIKey of 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid?
The InChIKey is BKHBUCUNGQXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)14(9-12(16)17)11(15)7-6-10-5-4-8-18-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid?
2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 79266775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).