ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate

C16H23NO4 — CID 10308350

IUPACethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C=O)C(C)C
InChIInChI=1S/C16H23NO4/c1-5-21-16(19)15(14(10-18)11(2)3)17-12-6-8-13(20-4)9-7-12/h6-11,14-15,17H,5H2,1-4H3/t14-,15-/m0/s1
InChIKeyQXNQOQJZPKADNM-GJZGRUSLSA-N
MW293.36 g/mol
LogP2.51
Rot. Bonds8

About ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate

ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate (PubChem CID 10308350) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
PubChem CID10308350
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C=O)C(C)C
InChIInChI=1S/C16H23NO4/c1-5-21-16(19)15(14(10-18)11(2)3)17-12-6-8-13(20-4)9-7-12/h6-11,14-15,17H,5H2,1-4H3/t14-,15-/m0/s1
InChIKeyQXNQOQJZPKADNM-GJZGRUSLSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate?
The IUPAC name of ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate (CID 10308350) is ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate?
The canonical SMILES for ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C=O)C(C)C.
What is the InChIKey of ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate?
The InChIKey is QXNQOQJZPKADNM-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-21-16(19)15(14(10-18)11(2)3)17-12-6-8-13(20-4)9-7-12/h6-11,14-15,17H,5H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate?
ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate has a molecular weight of 293.36 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate is sourced from PubChem (CID 10308350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).