methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate

C17H23NO6 — CID 24750443

IUPACmethyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate
SMILESCOCC(=O)C(C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC
InChIInChI=1S/C17H23NO6/c1-22-11-14(19)15(16(20)23-2)13(18-17(21)24-3)10-9-12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3,(H,18,21)/t13-,15?/m0/s1
InChIKeyRCBAHEUGKIESCC-CFMCSPIPSA-N
MW337.37 g/mol
LogP1.35
Rot. Bonds9

About methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate

methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate (PubChem CID 24750443) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate
PubChem CID24750443
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namemethyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate
SMILESCOCC(=O)C(C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC
InChIInChI=1S/C17H23NO6/c1-22-11-14(19)15(16(20)23-2)13(18-17(21)24-3)10-9-12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3,(H,18,21)/t13-,15?/m0/s1
InChIKeyRCBAHEUGKIESCC-CFMCSPIPSA-N
XLogP1.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate?
The IUPAC name of methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate (CID 24750443) is methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate.
What is the SMILES notation for methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate?
The canonical SMILES for methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate is COCC(=O)C(C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC.
What is the InChIKey of methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate?
The InChIKey is RCBAHEUGKIESCC-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H23NO6/c1-22-11-14(19)15(16(20)23-2)13(18-17(21)24-3)10-9-12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3,(H,18,21)/t13-,15?/m0/s1.
What are the key properties of methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate?
methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate has a molecular weight of 337.37 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate is sourced from PubChem (CID 24750443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).