methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate

C16H25NO3 — CID 43452164

IUPACmethyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)CCc1ccc(O)cc1)C(C)C
InChIInChI=1S/C16H25NO3/c1-11(2)15(16(19)20-4)17-12(3)5-6-13-7-9-14(18)10-8-13/h7-12,15,17-18H,5-6H2,1-4H3/t12?,15-/m0/s1
InChIKeyURKPPVRSDAFERU-CVRLYYSRSA-N
MW279.38 g/mol
LogP2.50
Rot. Bonds7

About methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate

methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate (PubChem CID 43452164) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
PubChem CID43452164
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)CCc1ccc(O)cc1)C(C)C
InChIInChI=1S/C16H25NO3/c1-11(2)15(16(19)20-4)17-12(3)5-6-13-7-9-14(18)10-8-13/h7-12,15,17-18H,5-6H2,1-4H3/t12?,15-/m0/s1
InChIKeyURKPPVRSDAFERU-CVRLYYSRSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43776073
methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate
CID 61171503
4-[3-(1-aminopropan-2-ylamino)butyl]phenol
CID 103388958
methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
CID 24808744
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
CID 104904819
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492
methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
CID 43508849
3-amino-N-[4-(4-hydroxyphenyl)butan-2-yl]-2-methylpropanamide
CID 55104650
methyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanoate
CID 43726104
ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate
CID 60811877

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate (CID 43452164) is methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)CCc1ccc(O)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate?
The InChIKey is URKPPVRSDAFERU-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)15(16(19)20-4)17-12(3)5-6-13-7-9-14(18)10-8-13/h7-12,15,17-18H,5-6H2,1-4H3/t12?,15-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate?
methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate has a molecular weight of 279.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate is sourced from PubChem (CID 43452164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).