methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate

C17H27NO2 — CID 61171503

IUPACmethyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)CCc1cccc(C)c1)C(C)C
InChIInChI=1S/C17H27NO2/c1-12(2)16(17(19)20-5)18-14(4)9-10-15-8-6-7-13(3)11-15/h6-8,11-12,14,16,18H,9-10H2,1-5H3/t14?,16-/m0/s1
InChIKeyQQYZZKSSUOQJGX-WMCAAGNKSA-N
MW277.41 g/mol
LogP3.10
Rot. Bonds7

About methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate

methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate (PubChem CID 61171503) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate
PubChem CID61171503
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)CCc1cccc(C)c1)C(C)C
InChIInChI=1S/C17H27NO2/c1-12(2)16(17(19)20-5)18-14(4)9-10-15-8-6-7-13(3)11-15/h6-8,11-12,14,16,18H,9-10H2,1-5H3/t14?,16-/m0/s1
InChIKeyQQYZZKSSUOQJGX-WMCAAGNKSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate 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-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43452164
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43776073
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
CID 24808744
4-(3-methylphenyl)-N-(1-phenylpropan-2-yl)butan-2-amine
CID 63462088
N-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]acetamide
CID 61171893
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
2,2-dimethyl-3-[4-(3-methylphenyl)butan-2-ylamino]propanamide
CID 103917148
methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
CID 154983145
(2R)-2-amino-3-methyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 79013185

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate (CID 61171503) is methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate is COC(=O)[C@@H](NC(C)CCc1cccc(C)c1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate?
The InChIKey is QQYZZKSSUOQJGX-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(2)16(17(19)20-5)18-14(4)9-10-15-8-6-7-13(3)11-15/h6-8,11-12,14,16,18H,9-10H2,1-5H3/t14?,16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate?
methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate has a molecular weight of 277.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate is sourced from PubChem (CID 61171503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).