[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate

C24H30N2O5 — CID 7147575

IUPAC[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate
SMILESC[C@@H](OC(=O)CCCOc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C24H30N2O5/c1-16(23(29)26-19-11-7-17(8-12-19)22(25)28)31-21(27)6-5-15-30-20-13-9-18(10-14-20)24(2,3)4/h7-14,16H,5-6,15H2,1-4H3,(H2,25,28)(H,26,29)/t16-/m1/s1
InChIKeySPQMRNVPOOBGFF-MRXNPFEDSA-N
MW426.51 g/mol
LogP3.81
Rot. Bonds9

About [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate (PubChem CID 7147575) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate.

Molecular Properties

Compound Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate
PubChem CID7147575
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate
SMILESC[C@@H](OC(=O)CCCOc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C24H30N2O5/c1-16(23(29)26-19-11-7-17(8-12-19)22(25)28)31-21(27)6-5-15-30-20-13-9-18(10-14-20)24(2,3)4/h7-14,16H,5-6,15H2,1-4H3,(H2,25,28)(H,26,29)/t16-/m1/s1
InChIKeySPQMRNVPOOBGFF-MRXNPFEDSA-N
XLogP3.81
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46514008
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855941
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855940
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855990
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855492
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840308

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate?
The IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate (CID 7147575) is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate.
What is the SMILES notation for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate?
The canonical SMILES for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate is C[C@@H](OC(=O)CCCOc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate?
The InChIKey is SPQMRNVPOOBGFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(23(29)26-19-11-7-17(8-12-19)22(25)28)31-21(27)6-5-15-30-20-13-9-18(10-14-20)24(2,3)4/h7-14,16H,5-6,15H2,1-4H3,(H2,25,28)(H,26,29)/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate?
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate has a molecular weight of 426.51 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate is sourced from PubChem (CID 7147575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).