2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid

C12H13NO4S — CID 79278669

IUPAC2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(CSC)o1
InChIInChI=1S/C12H13NO4S/c1-3-6-13(7-11(14)15)12(16)10-5-4-9(17-10)8-18-2/h1,4-5H,6-8H2,2H3,(H,14,15)
InChIKeyODQNIJALTJIPPV-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.30
Rot. Bonds6

About 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid

2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid (PubChem CID 79278669) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid
PubChem CID79278669
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(CSC)o1
InChIInChI=1S/C12H13NO4S/c1-3-6-13(7-11(14)15)12(16)10-5-4-9(17-10)8-18-2/h1,4-5H,6-8H2,2H3,(H,14,15)
InChIKeyODQNIJALTJIPPV-UHFFFAOYSA-N
XLogP1.30
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60644798
2-[(5-ethylfuran-2-carbonyl)-propylamino]acetic acid
CID 54898860
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79271757
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-prop-2-enylamino]acetic acid
CID 79257404
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[[5-(diethylaminomethyl)furan-2-carbonyl]-propylamino]acetic acid
CID 61013161
methyl 2-[cyclopentyl-[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]acetate
CID 80718187
2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 119347151
5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid
CID 65494955

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid (CID 79278669) is 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ccc(CSC)o1.
What is the InChIKey of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid?
The InChIKey is ODQNIJALTJIPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-3-6-13(7-11(14)15)12(16)10-5-4-9(17-10)8-18-2/h1,4-5H,6-8H2,2H3,(H,14,15).
What are the key properties of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid?
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid has a molecular weight of 267.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79278669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).