2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid

C13H17NO5S — CID 12801697

IUPAC2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid
SMILESCC(=O)SCC(C)C(=O)N(CC(=O)O)Cc1ccco1
InChIInChI=1S/C13H17NO5S/c1-9(8-20-10(2)15)13(18)14(7-12(16)17)6-11-4-3-5-19-11/h3-5,9H,6-8H2,1-2H3,(H,16,17)
InChIKeyGAYHIDLBZXSLCS-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.61
Rot. Bonds7

About 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid

2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid (PubChem CID 12801697) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid
PubChem CID12801697
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid
SMILESCC(=O)SCC(C)C(=O)N(CC(=O)O)Cc1ccco1
InChIInChI=1S/C13H17NO5S/c1-9(8-20-10(2)15)13(18)14(7-12(16)17)6-11-4-3-5-19-11/h3-5,9H,6-8H2,1-2H3,(H,16,17)
InChIKeyGAYHIDLBZXSLCS-UHFFFAOYSA-N
XLogP1.61
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(furan-2-ylmethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62728690
2-[[ethyl(furan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263712
N-ethyl-N-(furan-2-ylmethyl)-2-sulfanylpropanamide
CID 107024393
2-[[furan-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61198284
propan-2-yl N-ethyl-N-(furan-2-ylmethyl)carbamate
CID 116654523
3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853925
3-[benzoyl(furan-2-ylmethyl)amino]-2-methylpropanoic acid
CID 82324557
2-amino-N,N-bis(furan-2-ylmethyl)-3-methylpentanamide
CID 60938301
2-[acetyl(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 113160988
3-amino-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 62670366
N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 39834735
N,N-bis(furan-2-ylmethyl)-2-propan-2-yloxyacetamide
CID 115593503

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid (CID 12801697) is 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid is CC(=O)SCC(C)C(=O)N(CC(=O)O)Cc1ccco1.
What is the InChIKey of 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid?
The InChIKey is GAYHIDLBZXSLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(8-20-10(2)15)13(18)14(7-12(16)17)6-11-4-3-5-19-11/h3-5,9H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid?
2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylsulfanyl-2-methylpropanoyl)-(furan-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 12801697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).