methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate

C17H23NO5 — CID 16759401

IUPACmethyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate
SMILESCCC(=O)C(C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC
InChIInChI=1S/C17H23NO5/c1-4-14(19)15(16(20)22-2)13(18-17(21)23-3)11-10-12-8-6-5-7-9-12/h5-9,13,15H,4,10-11H2,1-3H3,(H,18,21)/t13-,15?/m0/s1
InChIKeyZGJOXRRAVYKUJV-CFMCSPIPSA-N
MW321.37 g/mol
LogP2.11
Rot. Bonds8

About methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate

methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate (PubChem CID 16759401) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate
PubChem CID16759401
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate
SMILESCCC(=O)C(C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC
InChIInChI=1S/C17H23NO5/c1-4-14(19)15(16(20)22-2)13(18-17(21)23-3)11-10-12-8-6-5-7-9-12/h5-9,13,15H,4,10-11H2,1-3H3,(H,18,21)/t13-,15?/m0/s1
InChIKeyZGJOXRRAVYKUJV-CFMCSPIPSA-N
XLogP2.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate?
The IUPAC name of methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate (CID 16759401) is methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate.
What is the SMILES notation for methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate?
The canonical SMILES for methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate is CCC(=O)C(C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC.
What is the InChIKey of methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate?
The InChIKey is ZGJOXRRAVYKUJV-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-14(19)15(16(20)22-2)13(18-17(21)23-3)11-10-12-8-6-5-7-9-12/h5-9,13,15H,4,10-11H2,1-3H3,(H,18,21)/t13-,15?/m0/s1.
What are the key properties of methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate?
methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate has a molecular weight of 321.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate is sourced from PubChem (CID 16759401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).