2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid

C12H16N2O4 — CID 167972030

IUPAC2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid
SMILESNCc1cc(C(=O)N(CC(=O)O)CC2CC2)co1
InChIInChI=1S/C12H16N2O4/c13-4-10-3-9(7-18-10)12(17)14(6-11(15)16)5-8-1-2-8/h3,7-8H,1-2,4-6,13H2,(H,15,16)
InChIKeyOMIWKUPLMLOQMX-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.68
Rot. Bonds6

About 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid

2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 167972030) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID167972030
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid
SMILESNCc1cc(C(=O)N(CC(=O)O)CC2CC2)co1
InChIInChI=1S/C12H16N2O4/c13-4-10-3-9(7-18-10)12(17)14(6-11(15)16)5-8-1-2-8/h3,7-8H,1-2,4-6,13H2,(H,15,16)
InChIKeyOMIWKUPLMLOQMX-UHFFFAOYSA-N
XLogP0.68
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(furan-2-yl)methyl]-2-methylfuran-3-carboxamide
CID 845080
2-[(2,5-Dimethylfuran-3-yl)formamido]acetic acid
CID 1085174
1-[(Furan-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2777280
5-{[(5-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 573327
1-(2,5-Dimethyl-furan-3-carbonyl)-pyrrolidine-2-carboxylic acid
CID 579189
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-pentanedioic acid dimethyl ester
CID 2955618
ethyl N-(2,5-dimethyl-3-furoyl)glycinate
CID 2225422
5-({[(Tert-butoxy)carbonyl]amino}methyl)furan-3-carboxylic acid
CID 75478569
3-[1-(2,5-Dimethylfuran-3-YL)-N-(2-methylpropyl)formamido]-N-(3-methoxypropyl)propanamide
CID 3680137
Ethyl 1-(2,5-dimethylfuran-3-carbonyl)-2-methylazetidine-2-carboxylate
CID 46942570
Methyl 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]furan-3-carboxylate
CID 47018647
Methyl 2-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]furan-3-carboxylate
CID 51075351

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid (CID 167972030) is 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid is NCc1cc(C(=O)N(CC(=O)O)CC2CC2)co1.
What is the InChIKey of 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is OMIWKUPLMLOQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-4-10-3-9(7-18-10)12(17)14(6-11(15)16)5-8-1-2-8/h3,7-8H,1-2,4-6,13H2,(H,15,16).
What are the key properties of 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)furan-3-carbonyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 167972030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).