methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate

C16H21NO4 — CID 93045753

IUPACmethyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate
SMILESCCC[C@](C)(NC(=O)[C@H]1Cc2ccccc2O1)C(=O)OC
InChIInChI=1S/C16H21NO4/c1-4-9-16(2,15(19)20-3)17-14(18)13-10-11-7-5-6-8-12(11)21-13/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)/t13-,16+/m1/s1
InChIKeyGFKWRPFFNCQNML-CJNGLKHVSA-N
MW291.35 g/mol
LogP1.84
Rot. Bonds5

About methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate

methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate (PubChem CID 93045753) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate
PubChem CID93045753
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate
SMILESCCC[C@](C)(NC(=O)[C@H]1Cc2ccccc2O1)C(=O)OC
InChIInChI=1S/C16H21NO4/c1-4-9-16(2,15(19)20-3)17-14(18)13-10-11-7-5-6-8-12(11)21-13/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)/t13-,16+/m1/s1
InChIKeyGFKWRPFFNCQNML-CJNGLKHVSA-N
XLogP1.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylbutanoate
CID 97315904
methyl 2-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoate
CID 30886866
N-(2-cyanobutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61120374
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
CID 43618999
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61125933
2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
CID 119192055
(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
CID 124838129
N-(4-chloro-2,2-dimethylbutyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114149349
N-(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60896123
N-[2-(ethylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119507846
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 113295190
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106141090

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate (CID 93045753) is methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate is CCC[C@](C)(NC(=O)[C@H]1Cc2ccccc2O1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate?
The InChIKey is GFKWRPFFNCQNML-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-9-16(2,15(19)20-3)17-14(18)13-10-11-7-5-6-8-12(11)21-13/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)/t13-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate?
methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate has a molecular weight of 291.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate is sourced from PubChem (CID 93045753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).