3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid

C16H20N2O4 — CID 122011198

IUPAC3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N[C@H](C)c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-10(15(19)20)9-18(3)16(21)17-11(2)14-8-12-6-4-5-7-13(12)22-14/h4-8,10-11H,9H2,1-3H3,(H,17,21)(H,19,20)/t10?,11-/m1/s1
InChIKeyGHEQTDNERORZED-RRKGBCIJSA-N
MW304.35 g/mol
LogP2.86
Rot. Bonds5

About 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122011198) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122011198
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N[C@H](C)c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-10(15(19)20)9-18(3)16(21)17-11(2)14-8-12-6-4-5-7-13(12)22-14/h4-8,10-11H,9H2,1-3H3,(H,17,21)(H,19,20)/t10?,11-/m1/s1
InChIKeyGHEQTDNERORZED-RRKGBCIJSA-N
XLogP2.86
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 64894336
2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013382
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
2-(benzhydrylamino)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8596608
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetamide
CID 8768753
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119272375
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methylsulfonylacetamide
CID 95134527
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8680030

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122011198) is 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)N[C@H](C)c1cc2ccccc2o1)C(=O)O.
What is the InChIKey of 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is GHEQTDNERORZED-RRKGBCIJSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(15(19)20)9-18(3)16(21)17-11(2)14-8-12-6-4-5-7-13(12)22-14/h4-8,10-11H,9H2,1-3H3,(H,17,21)(H,19,20)/t10?,11-/m1/s1.
What are the key properties of 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 304.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122011198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).