tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate

C18H25NO5 — CID 140983946

IUPACtert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCc1ccc(C(=O)NC(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-12(17(22)24-18(2,3)4)19-16(21)14-9-6-13(7-10-14)8-11-15(20)23-5/h6-7,9-10,12H,8,11H2,1-5H3,(H,19,21)
InChIKeyJOHLGNUWNQYWGQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.25
Rot. Bonds6

About tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate

tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate (PubChem CID 140983946) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate
PubChem CID140983946
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCc1ccc(C(=O)NC(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-12(17(22)24-18(2,3)4)19-16(21)14-9-6-13(7-10-14)8-11-15(20)23-5/h6-7,9-10,12H,8,11H2,1-5H3,(H,19,21)
InChIKeyJOHLGNUWNQYWGQ-UHFFFAOYSA-N
XLogP2.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl (2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoate
CID 103957625
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
tert-butyl (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 80998584
tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate
CID 54342071
tert-butyl (2R)-2-(furan-3-carbonylamino)propanoate
CID 81003529
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate (CID 140983946) is tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate is COC(=O)CCc1ccc(C(=O)NC(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate?
The InChIKey is JOHLGNUWNQYWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(17(22)24-18(2,3)4)19-16(21)14-9-6-13(7-10-14)8-11-15(20)23-5/h6-7,9-10,12H,8,11H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate?
tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate has a molecular weight of 335.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate is sourced from PubChem (CID 140983946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).