methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate

C18H29NO2 — CID 24808744

IUPACmethyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(CCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C18H29NO2/c1-13(2)16(12-11-15-9-7-6-8-10-15)19-17(14(3)4)18(20)21-5/h6-10,13-14,16-17,19H,11-12H2,1-5H3/t16?,17-/m0/s1
InChIKeyZTTNKLXDYMVCRE-DJNXLDHESA-N
MW291.44 g/mol
LogP3.43
Rot. Bonds8

About methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate

methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate (PubChem CID 24808744) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
PubChem CID24808744
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(CCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C18H29NO2/c1-13(2)16(12-11-15-9-7-6-8-10-15)19-17(14(3)4)18(20)21-5/h6-10,13-14,16-17,19H,11-12H2,1-5H3/t16?,17-/m0/s1
InChIKeyZTTNKLXDYMVCRE-DJNXLDHESA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]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)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate
CID 101455107
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43452164
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43776073
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate
CID 61171503
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate (CID 24808744) is methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate is COC(=O)[C@@H](NC(CCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate?
The InChIKey is ZTTNKLXDYMVCRE-DJNXLDHESA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)16(12-11-15-9-7-6-8-10-15)19-17(14(3)4)18(20)21-5/h6-10,13-14,16-17,19H,11-12H2,1-5H3/t16?,17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate?
methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate has a molecular weight of 291.44 g/mol, XLogP of 3.43, 8 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-methyl-1-phenylpentan-3-yl)amino]butanoate is sourced from PubChem (CID 24808744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).