[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate

C21H25NO5 — CID 55366346

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate
SMILESCCCC(NC(=O)C(C)OC(=O)c1cccc(OC)c1O)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-4-9-17(15-10-6-5-7-11-15)22-20(24)14(2)27-21(25)16-12-8-13-18(26-3)19(16)23/h5-8,10-14,17,23H,4,9H2,1-3H3,(H,22,24)
InChIKeyQFADBWQWSQKDRE-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.60
Rot. Bonds8

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate (PubChem CID 55366346) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate
PubChem CID55366346
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate
SMILESCCCC(NC(=O)C(C)OC(=O)c1cccc(OC)c1O)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-4-9-17(15-10-6-5-7-11-15)22-20(24)14(2)27-21(25)16-12-8-13-18(26-3)19(16)23/h5-8,10-14,17,23H,4,9H2,1-3H3,(H,22,24)
InChIKeyQFADBWQWSQKDRE-UHFFFAOYSA-N
XLogP3.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 9457834
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
CID 55366676
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 1-methylindole-3-carboxylate
CID 8817690
2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzamide
CID 103945214
2-hydroxy-3-methoxy-N-(1-phenylethyl)benzamide
CID 43176488
N-(2-amino-1-phenylethyl)-2-hydroxy-3-methoxybenzamide
CID 63753586
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 9487710
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 46810097
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate
CID 8748933
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate (CID 55366346) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate is CCCC(NC(=O)C(C)OC(=O)c1cccc(OC)c1O)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is QFADBWQWSQKDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-9-17(15-10-6-5-7-11-15)22-20(24)14(2)27-21(25)16-12-8-13-18(26-3)19(16)23/h5-8,10-14,17,23H,4,9H2,1-3H3,(H,22,24).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 55366346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).