(2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid

C18H17NO6S — CID 139774586

IUPAC(2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid
SMILESCc1ccc2oc(-c3ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc3)cc2c1
InChIInChI=1S/C18H17NO6S/c1-11-2-7-16-13(8-11)9-17(25-16)12-3-5-14(6-4-12)26(23,24)19-15(10-20)18(21)22/h2-9,15,19-20H,10H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyWARVEKAQXUQFIL-OAHLLOKOSA-N
MW375.40 g/mol
LogP2.13
Rot. Bonds6

About (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid

(2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid (PubChem CID 139774586) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid
PubChem CID139774586
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name(2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid
SMILESCc1ccc2oc(-c3ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc3)cc2c1
InChIInChI=1S/C18H17NO6S/c1-11-2-7-16-13(8-11)9-17(25-16)12-3-5-14(6-4-12)26(23,24)19-15(10-20)18(21)22/h2-9,15,19-20H,10H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyWARVEKAQXUQFIL-OAHLLOKOSA-N
XLogP2.13
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid (CID 139774586) is (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid is Cc1ccc2oc(-c3ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc3)cc2c1.
What is the InChIKey of (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is WARVEKAQXUQFIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-11-2-7-16-13(8-11)9-17(25-16)12-3-5-14(6-4-12)26(23,24)19-15(10-20)18(21)22/h2-9,15,19-20H,10H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid?
(2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 375.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 139774586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).