(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid

C14H18N2O5 — CID 107827468

IUPAC(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
SMILESO=C(NCC1Cc2ccccc2O1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C14H18N2O5/c17-6-5-11(13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-12(9)21-10/h1-4,10-11,17H,5-8H2,(H,18,19)(H2,15,16,20)/t10?,11-/m1/s1
InChIKeyVHVBSSSFHBIKEQ-RRKGBCIJSA-N
MW294.31 g/mol
LogP0.12
Rot. Bonds6

About (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid

(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid (PubChem CID 107827468) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
PubChem CID107827468
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
SMILESO=C(NCC1Cc2ccccc2O1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C14H18N2O5/c17-6-5-11(13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-12(9)21-10/h1-4,10-11,17H,5-8H2,(H,18,19)(H2,15,16,20)/t10?,11-/m1/s1
InChIKeyVHVBSSSFHBIKEQ-RRKGBCIJSA-N
XLogP0.12
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107828270
(2S)-4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839616
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839615
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76937693
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-hydroxypentanamide
CID 79210222
1-[1-(4-bromophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 55629466
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid (CID 107827468) is (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid is O=C(NCC1Cc2ccccc2O1)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The InChIKey is VHVBSSSFHBIKEQ-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-6-5-11(13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-12(9)21-10/h1-4,10-11,17H,5-8H2,(H,18,19)(H2,15,16,20)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid?
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107827468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).