methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate

C16H25NO3 — CID 43508849

IUPACmethyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)Cc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C16H25NO3/c1-11(2)15(16(18)20-5)17-12(3)10-13-6-8-14(19-4)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3/t12?,15-/m0/s1
InChIKeyWXFRWIZBSGAELR-CVRLYYSRSA-N
MW279.38 g/mol
LogP2.41
Rot. Bonds7

About methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate

methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate (PubChem CID 43508849) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
PubChem CID43508849
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)Cc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C16H25NO3/c1-11(2)15(16(18)20-5)17-12(3)10-13-6-8-14(19-4)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3/t12?,15-/m0/s1
InChIKeyWXFRWIZBSGAELR-CVRLYYSRSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43776073
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492
methyl 2-[1-(4-methoxyphenyl)propylamino]-3-methylbutanoate
CID 60722003
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
2-[1-(4-methoxyphenyl)propan-2-ylamino]oxyacetamide
CID 112672774
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
1-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylbutan-2-amine
CID 65047513
1-(4-methoxyphenyl)propan-2-ylhydrazine;dihydrochloride
CID 70058414
methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43452164
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
CID 174993577
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate (CID 43508849) is methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)Cc1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate?
The InChIKey is WXFRWIZBSGAELR-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)15(16(18)20-5)17-12(3)10-13-6-8-14(19-4)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3/t12?,15-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate?
methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate has a molecular weight of 279.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate is sourced from PubChem (CID 43508849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).