2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid

C9H11NO4S — CID 16776859

IUPAC2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCc1ccoc1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C9H11NO4S/c1-5-2-3-14-7(5)8(11)10-6(4-15)9(12)13/h2-3,6,15H,4H2,1H3,(H,10,11)(H,12,13)
InChIKeyAMRXVTZZYXSONR-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.70
Rot. Bonds4

About 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid

2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid (PubChem CID 16776859) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid
PubChem CID16776859
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCc1ccoc1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C9H11NO4S/c1-5-2-3-14-7(5)8(11)10-6(4-15)9(12)13/h2-3,6,15H,4H2,1H3,(H,10,11)(H,12,13)
InChIKeyAMRXVTZZYXSONR-UHFFFAOYSA-N
XLogP0.70
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-methylfuran-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30049147
5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]pentanoic acid
CID 81076747
3-(4-hydroxyphenyl)-2-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 16771699
(2S)-5-methoxy-2-[(3-methylfuran-2-carbonyl)amino]-5-oxopentanoic acid
CID 107820212
N-(1-hydroxy-3-methylbutan-2-yl)-3-methylfuran-2-carboxamide
CID 79252738
N-(1-cyanoethyl)-3-methylfuran-2-carboxamide
CID 61121242
N-(1-hydroxy-4-methylpentan-2-yl)-3-methylfuran-2-carboxamide
CID 61247341
(3S)-3-[(3-methylfuran-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 99851595
3-methyl-N-(3-methyl-1-phenylbutyl)furan-2-carboxamide
CID 43054971
N-[1-(hydroxymethyl)cyclopropyl]-3-methylfuran-2-carboxamide
CID 115764587
N-(1-amino-3-phenylpropan-2-yl)-3-methylfuran-2-carboxamide
CID 63753408
3-(4-fluorophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 84583373

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid (CID 16776859) is 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid is Cc1ccoc1C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is AMRXVTZZYXSONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5-2-3-14-7(5)8(11)10-6(4-15)9(12)13/h2-3,6,15H,4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid?
2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylfuran-2-carbonyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 16776859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).