methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate

C18H27NO4 — CID 60559643

IUPACmethyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate
SMILESCOC(=O)CC(C)NC(=O)C(C)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H27NO4/c1-12(10-16(20)22-6)19-17(21)13(2)23-15-9-7-8-14(11-15)18(3,4)5/h7-9,11-13H,10H2,1-6H3,(H,19,21)
InChIKeyXFMLQUMBFGQRBI-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.82
Rot. Bonds6

About methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate

methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate (PubChem CID 60559643) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate
PubChem CID60559643
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate
SMILESCOC(=O)CC(C)NC(=O)C(C)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H27NO4/c1-12(10-16(20)22-6)19-17(21)13(2)23-15-9-7-8-14(11-15)18(3,4)5/h7-9,11-13H,10H2,1-6H3,(H,19,21)
InChIKeyXFMLQUMBFGQRBI-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide
CID 47144757
2-(3-tert-butylphenoxy)-N-[3-(propanoylamino)phenyl]propanamide
CID 55774306
N-[4-[2-(3-tert-butylphenoxy)propanoylamino]phenyl]-2-methylpropanamide
CID 55770987
N-(3-amino-2-methylpropyl)-2-(3-tert-butylphenoxy)propanamide;hydrochloride
CID 119995526
(2S)-2-(3-methoxyphenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 99953946
2-(3-tert-butylphenoxy)-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 112786159
(2R)-2-(3-tert-butylphenoxy)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 51958490
N-butan-2-yl-2-(3-propan-2-ylphenoxy)propanamide
CID 134037762
2-(3-tert-butylphenoxy)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119387262
N'-[2-(3-tert-butylphenoxy)propanoyl]-2-methylbenzohydrazide
CID 55789103
N-[(2S)-1-aminopropan-2-yl]-2-(3-chlorophenoxy)propanamide
CID 120505567
cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676520

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate?
The IUPAC name of methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate (CID 60559643) is methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate.
What is the SMILES notation for methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate?
The canonical SMILES for methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate is COC(=O)CC(C)NC(=O)C(C)Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate?
The InChIKey is XFMLQUMBFGQRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(10-16(20)22-6)19-17(21)13(2)23-15-9-7-8-14(11-15)18(3,4)5/h7-9,11-13H,10H2,1-6H3,(H,19,21).
What are the key properties of methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate?
methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate has a molecular weight of 321.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-tert-butylphenoxy)propanoylamino]butanoate is sourced from PubChem (CID 60559643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).