methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate

C19H30N2O3 — CID 97027222

IUPACmethyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate
SMILESCCC[C@](C)(NCC(=O)N[C@@H](C)c1ccc(C)c(C)c1)C(=O)OC
InChIInChI=1S/C19H30N2O3/c1-7-10-19(5,18(23)24-6)20-12-17(22)21-15(4)16-9-8-13(2)14(3)11-16/h8-9,11,15,20H,7,10,12H2,1-6H3,(H,21,22)/t15-,19-/m0/s1
InChIKeyQONTXQMKDGVDKV-KXBFYZLASA-N
MW334.46 g/mol
LogP2.80
Rot. Bonds8

About methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate

methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate (PubChem CID 97027222) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate
PubChem CID97027222
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Namemethyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate
SMILESCCC[C@](C)(NCC(=O)N[C@@H](C)c1ccc(C)c(C)c1)C(=O)OC
InChIInChI=1S/C19H30N2O3/c1-7-10-19(5,18(23)24-6)20-12-17(22)21-15(4)16-9-8-13(2)14(3)11-16/h8-9,11,15,20H,7,10,12H2,1-6H3,(H,21,22)/t15-,19-/m0/s1
InChIKeyQONTXQMKDGVDKV-KXBFYZLASA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate with MolForge

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Related Compounds

3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 17326498
methyl 3-[[2-[[(2S)-1-methoxy-2-methyl-1-oxopentan-2-yl]amino]acetyl]amino]benzoate
CID 95317119
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 9335310
2-(tert-butylamino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 47844270
2-[[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide
CID 8906855
3-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-4-methoxy-N-methylbenzamide
CID 96543997
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 99643562
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8907978
2-(2,6-dimethoxyphenoxy)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 46697439
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 51224203
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 28632238

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate (CID 97027222) is methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate is CCC[C@](C)(NCC(=O)N[C@@H](C)c1ccc(C)c(C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate?
The InChIKey is QONTXQMKDGVDKV-KXBFYZLASA-N. The full InChI is InChI=1S/C19H30N2O3/c1-7-10-19(5,18(23)24-6)20-12-17(22)21-15(4)16-9-8-13(2)14(3)11-16/h8-9,11,15,20H,7,10,12H2,1-6H3,(H,21,22)/t15-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate?
methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate has a molecular weight of 334.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpentanoate is sourced from PubChem (CID 97027222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).