2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid

C18H20N2O5S — CID 119241703

IUPAC2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccco1
InChIInChI=1S/C18H20N2O5S/c21-16(22)12-26-10-8-19-17(23)14(11-13-5-2-1-3-6-13)20-18(24)15-7-4-9-25-15/h1-7,9,14H,8,10-12H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyDAHQEYUFUHMCNR-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.55
Rot. Bonds10

About 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241703) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241703
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccco1
InChIInChI=1S/C18H20N2O5S/c21-16(22)12-26-10-8-19-17(23)14(11-13-5-2-1-3-6-13)20-18(24)15-7-4-9-25-15/h1-7,9,14H,8,10-12H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyDAHQEYUFUHMCNR-UHFFFAOYSA-N
XLogP1.55
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-[2-(2-methylpropanoylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31011970
2-[[(2S)-2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 124704803
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
N-[1-oxo-3-phenyl-1-(3-phenylprop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 51332524
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 119629009
3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119220848
N-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55612800
2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119223465
N-[1-[(5-ethylthiophen-2-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46476107
N-[1-[(2-amino-2-ethylbutyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide;hydrochloride
CID 119642471
N-[1-(5-methylhexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 78768077

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid (CID 119241703) is 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccco1.
What is the InChIKey of 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is DAHQEYUFUHMCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c21-16(22)12-26-10-8-19-17(23)14(11-13-5-2-1-3-6-13)20-18(24)15-7-4-9-25-15/h1-7,9,14H,8,10-12H2,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 376.43 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).