(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid

C12H13NO5 — CID 80750468

IUPAC(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)c1ccc2c(c1)COC2
InChIInChI=1S/C12H13NO5/c14-4-10(12(16)17)13-11(15)7-1-2-8-5-18-6-9(8)3-7/h1-3,10,14H,4-6H2,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeySXFQFKNTJXDIFR-SNVBAGLBSA-N
MW251.24 g/mol
LogP-0.11
Rot. Bonds4

About (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid

(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid (PubChem CID 80750468) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid
PubChem CID80750468
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)c1ccc2c(c1)COC2
InChIInChI=1S/C12H13NO5/c14-4-10(12(16)17)13-11(15)7-1-2-8-5-18-6-9(8)3-7/h1-3,10,14H,4-6H2,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeySXFQFKNTJXDIFR-SNVBAGLBSA-N
XLogP-0.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoate
CID 55230690
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
CID 63733070
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
N-(1-hydroxy-3-methoxypropan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 114078983
N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 95050918
N-(1-aminobutan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63755903
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
CID 112732992
2-[(6-bromonaphthalene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 115353635
(2S)-3-hydroxy-2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]propanoic acid
CID 102710665
(2S)-3-hydroxy-2-(1H-indole-6-carbonylamino)propanoic acid
CID 55230988
(2R)-3-hydroxy-2-(1H-indole-6-carbonylamino)propanoic acid
CID 80750330

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid (CID 80750468) is (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid is O=C(N[C@H](CO)C(=O)O)c1ccc2c(c1)COC2.
What is the InChIKey of (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid?
The InChIKey is SXFQFKNTJXDIFR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13NO5/c14-4-10(12(16)17)13-11(15)7-1-2-8-5-18-6-9(8)3-7/h1-3,10,14H,4-6H2,(H,13,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid?
(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid has a molecular weight of 251.24 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 80750468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).