methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate

C16H24N2O3 — CID 106312676

IUPACmethyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(N)c1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-10(2)9-13(16(20)21-4)18-15(19)14(17)12-7-5-11(3)6-8-12/h5-8,10,13-14H,9,17H2,1-4H3,(H,18,19)/t13-,14?/m0/s1
InChIKeyGRUVPLXYLDMHER-LSLKUGRBSA-N
MW292.38 g/mol
LogP1.70
Rot. Bonds6

About methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate (PubChem CID 106312676) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate
PubChem CID106312676
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(N)c1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-10(2)9-13(16(20)21-4)18-15(19)14(17)12-7-5-11(3)6-8-12/h5-8,10,13-14H,9,17H2,1-4H3,(H,18,19)/t13-,14?/m0/s1
InChIKeyGRUVPLXYLDMHER-LSLKUGRBSA-N
XLogP1.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
methyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-methylbutanoate
CID 106312267
2-amino-N-(5-methylhexan-2-yl)-2-(4-methylphenyl)acetamide
CID 106151106
methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 115286243
methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 103954898
2-amino-N-(1,1-dimethoxypropan-2-yl)-2-(4-methylphenyl)acetamide
CID 106312416
2-amino-N-butan-2-yl-2-(4-methylphenyl)acetamide
CID 106151030
2-amino-N-(3-methylpentan-2-yl)-2-(4-methylphenyl)acetamide;hydrochloride
CID 120667739
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 942819
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate (CID 106312676) is methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(N)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate?
The InChIKey is GRUVPLXYLDMHER-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)9-13(16(20)21-4)18-15(19)14(17)12-7-5-11(3)6-8-12/h5-8,10,13-14H,9,17H2,1-4H3,(H,18,19)/t13-,14?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate has a molecular weight of 292.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 106312676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).