methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate

C17H26N2O3 — CID 95322159

IUPACmethyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate
SMILESCCC[C@](C)(NCC(=O)N(C)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-5-11-17(2,16(21)22-4)18-12-15(20)19(3)13-14-9-7-6-8-10-14/h6-10,18H,5,11-13H2,1-4H3/t17-/m0/s1
InChIKeyKPXZYIRLABHDOX-KRWDZBQOSA-N
MW306.41 g/mol
LogP1.97
Rot. Bonds8

About methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate

methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate (PubChem CID 95322159) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate
PubChem CID95322159
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate
SMILESCCC[C@](C)(NCC(=O)N(C)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-5-11-17(2,16(21)22-4)18-12-15(20)19(3)13-14-9-7-6-8-10-14/h6-10,18H,5,11-13H2,1-4H3/t17-/m0/s1
InChIKeyKPXZYIRLABHDOX-KRWDZBQOSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-benzyl-2-(2,6-diethylanilino)-N-methylacetamide
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2-methyl-2-[[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 65263467
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]-2-(propylamino)propanoate
CID 65486901
2-amino-N-benzyl-N,2-dimethylpentanamide
CID 60848746
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]pentanoic acid
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CID 18618309

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate (CID 95322159) is methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate is CCC[C@](C)(NCC(=O)N(C)Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate?
The InChIKey is KPXZYIRLABHDOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-11-17(2,16(21)22-4)18-12-15(20)19(3)13-14-9-7-6-8-10-14/h6-10,18H,5,11-13H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate?
methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate has a molecular weight of 306.41 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-2-methylpentanoate is sourced from PubChem (CID 95322159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).