methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate

C17H23NO3 — CID 91342520

IUPACmethyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C1CCc2ccccc21)C(=O)OC
InChIInChI=1S/C17H23NO3/c1-4-11(2)15(17(20)21-3)18-16(19)14-10-9-12-7-5-6-8-13(12)14/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,18,19)/t11-,14?,15-/m0/s1
InChIKeyLXFAEQFGNIFNJZ-NGKXAEKTSA-N
MW289.38 g/mol
LogP2.42
Rot. Bonds5

About methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate

methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate (PubChem CID 91342520) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate
PubChem CID91342520
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C1CCc2ccccc21)C(=O)OC
InChIInChI=1S/C17H23NO3/c1-4-11(2)15(17(20)21-3)18-16(19)14-10-9-12-7-5-6-8-13(12)14/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,18,19)/t11-,14?,15-/m0/s1
InChIKeyLXFAEQFGNIFNJZ-NGKXAEKTSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

peptide 30 [PMID: 27019010]
CID 11750118
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Acetylphenylalanine methyl ester
CID 704002
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate (CID 91342520) is methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)C1CCc2ccccc21)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate?
The InChIKey is LXFAEQFGNIFNJZ-NGKXAEKTSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-11(2)15(17(20)21-3)18-16(19)14-10-9-12-7-5-6-8-13(12)14/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,18,19)/t11-,14?,15-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate?
methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate has a molecular weight of 289.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-3-methylpentanoate is sourced from PubChem (CID 91342520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).