2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid

C13H17NO4 — CID 79265360

IUPAC2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1c(C)oc(C)c1C
InChIInChI=1S/C13H17NO4/c1-5-6-14(7-11(15)16)13(17)12-8(2)9(3)18-10(12)4/h5H,1,6-7H2,2-4H3,(H,15,16)
InChIKeyZFSMQGFARQXZAX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.92
Rot. Bonds5

About 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid

2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid (PubChem CID 79265360) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid
PubChem CID79265360
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1c(C)oc(C)c1C
InChIInChI=1S/C13H17NO4/c1-5-6-14(7-11(15)16)13(17)12-8(2)9(3)18-10(12)4/h5H,1,6-7H2,2-4H3,(H,15,16)
InChIKeyZFSMQGFARQXZAX-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 ≤ 500251.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
N-ethyl-N-(2-hydroxyethyl)-2,4,5-trimethylfuran-3-carboxamide
CID 60739984
1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one
CID 114974974
2-[[4-(dimethylamino)benzoyl]-prop-2-enylamino]acetic acid
CID 79264539
2-[prop-2-enoyl(prop-2-enyl)amino]acetic acid
CID 79256407
5-methyl-3-phenyl-N,N-bis(prop-2-enyl)-1,2-oxazole-4-carboxamide
CID 807635
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-prop-2-enylamino]acetic acid
CID 79264338
sodium N-(carboxymethyl)-N-prop-2-enylcarbamate
CID 90169836
2-[butanoyl(prop-2-enyl)amino]acetic acid
CID 79257484
N-(2-cyanoethyl)-N-ethyl-2,4,5-trimethylfuran-3-carboxamide
CID 65153233
5-amino-4,6-diiodo-2-methyl-1-N,1-N,3-N,3-N-tetrakis(prop-2-enyl)benzene-1,3-dicarboxamide
CID 143579091
2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-prop-2-enylamino]acetic acid
CID 79263557

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid (CID 79265360) is 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid is C=CCN(CC(=O)O)C(=O)c1c(C)oc(C)c1C.
What is the InChIKey of 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid?
The InChIKey is ZFSMQGFARQXZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-6-14(7-11(15)16)13(17)12-8(2)9(3)18-10(12)4/h5H,1,6-7H2,2-4H3,(H,15,16).
What are the key properties of 2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid?
2-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid has a molecular weight of 251.28 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-[prop-2-enyl-(2,4,5-trimethylfuran-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 79265360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).