2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid

C16H17NO4S — CID 119347151

IUPAC2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid
SMILESCSc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)o1
InChIInChI=1S/C16H17NO4S/c1-22-15-8-7-13(21-15)16(20)17(11-14(18)19)10-9-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3,(H,18,19)
InChIKeyATKILKLUCPHCHI-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.77
Rot. Bonds7

About 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid

2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid (PubChem CID 119347151) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid
PubChem CID119347151
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid
SMILESCSc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)o1
InChIInChI=1S/C16H17NO4S/c1-22-15-8-7-13(21-15)16(20)17(11-14(18)19)10-9-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3,(H,18,19)
InChIKeyATKILKLUCPHCHI-UHFFFAOYSA-N
XLogP2.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-benzyl-5-methylsulfanylfuran-2-carboxamide
CID 120649558
2-[(2,3-dimethylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347338
2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347576
2-[(5-ethylfuran-2-carbonyl)-propylamino]acetic acid
CID 54898860
N-(2-aminoethyl)-5-(methoxymethyl)-N-(2-phenylethyl)furan-2-carboxamide
CID 120885996
2-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347462
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
5-chloro-N-methyl-N-(2-phenylethyl)furan-2-carboxamide
CID 103612110
2-[2-methylbutanoyl(2-phenylethyl)amino]acetic acid
CID 119347264
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347218

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid (CID 119347151) is 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid is CSc1ccc(C(=O)N(CCc2ccccc2)CC(=O)O)o1.
What is the InChIKey of 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid?
The InChIKey is ATKILKLUCPHCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-22-15-8-7-13(21-15)16(20)17(11-14(18)19)10-9-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3,(H,18,19).
What are the key properties of 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid?
2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanylfuran-2-carbonyl)-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 119347151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).