(2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid

C16H17NO6S — CID 119366856

IUPAC(2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)o1
InChIInChI=1S/C16H17NO6S/c1-24(21,22)10-12-7-8-14(23-12)15(18)17-13(16(19)20)9-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyKTCKQZZDWNWOAX-CYBMUJFWSA-N
MW351.38 g/mol
LogP1.25
Rot. Bonds7

About (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 119366856) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID119366856
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name(2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)o1
InChIInChI=1S/C16H17NO6S/c1-24(21,22)10-12-7-8-14(23-12)15(18)17-13(16(19)20)9-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyKTCKQZZDWNWOAX-CYBMUJFWSA-N
XLogP1.25
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 43358779
N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 95615306
(2R)-2-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]-3-phenylpropanoic acid
CID 119367357
(2R)-3-phenyl-2-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119366892
N-(1-aminohexan-2-yl)-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 119665668
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 801853
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
2-(1,3-oxazole-5-carbonylamino)-3-phenylpropanoic acid
CID 132649521
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
N-[4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 146124997

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid (CID 119366856) is (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid is CS(=O)(=O)Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)o1.
What is the InChIKey of (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is KTCKQZZDWNWOAX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-24(21,22)10-12-7-8-14(23-12)15(18)17-13(16(19)20)9-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).