tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate

C18H27NO4 — CID 101379387

IUPACtert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
SMILESCOc1ccc(N[C@H](C(=O)OC(C)(C)C)[C@H](C=O)C(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-12(2)15(11-20)16(17(21)23-18(3,4)5)19-13-7-9-14(22-6)10-8-13/h7-12,15-16,19H,1-6H3/t15-,16+/m1/s1
InChIKeyMLLZSZBJKRYAPS-CVEARBPZSA-N
MW321.42 g/mol
LogP3.29
Rot. Bonds7

About tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate

tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate (PubChem CID 101379387) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
PubChem CID101379387
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
SMILESCOc1ccc(N[C@H](C(=O)OC(C)(C)C)[C@H](C=O)C(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-12(2)15(11-20)16(17(21)23-18(3,4)5)19-13-7-9-14(22-6)10-8-13/h7-12,15-16,19H,1-6H3/t15-,16+/m1/s1
InChIKeyMLLZSZBJKRYAPS-CVEARBPZSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.29
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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Related Compounds

methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
ethyl (2S,3R,4S)-3-formyl-2-(4-methoxyanilino)-4,8-dimethylnon-7-enoate
CID 154720263
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
CID 15380986
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 102495994
tert-butyl 2-(4-methoxyphenyl)sulfinylpropanoate
CID 66338151
tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate
CID 122384106
tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate?
The IUPAC name of tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate (CID 101379387) is tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate is COc1ccc(N[C@H](C(=O)OC(C)(C)C)[C@H](C=O)C(C)C)cc1.
What is the InChIKey of tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate?
The InChIKey is MLLZSZBJKRYAPS-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)15(11-20)16(17(21)23-18(3,4)5)19-13-7-9-14(22-6)10-8-13/h7-12,15-16,19H,1-6H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate?
tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate has a molecular weight of 321.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate is sourced from PubChem (CID 101379387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).