methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate

C19H26N2O6 — CID 33240444

IUPACmethyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@H](C)NC(=O)C(C)(C)C)c1
InChIInChI=1S/C19H26N2O6/c1-11-7-8-13(17(24)26-6)9-14(11)21-15(22)10-27-16(23)12(2)20-18(25)19(3,4)5/h7-9,12H,10H2,1-6H3,(H,20,25)(H,21,22)/t12-/m0/s1
InChIKeyJVMTYKOFZFSMJY-LBPRGKRZSA-N
MW378.43 g/mol
LogP1.81
Rot. Bonds6

About methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 33240444) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID33240444
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Namemethyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@H](C)NC(=O)C(C)(C)C)c1
InChIInChI=1S/C19H26N2O6/c1-11-7-8-13(17(24)26-6)9-14(11)21-15(22)10-27-16(23)12(2)20-18(25)19(3,4)5/h7-9,12H,10H2,1-6H3,(H,20,25)(H,21,22)/t12-/m0/s1
InChIKeyJVMTYKOFZFSMJY-LBPRGKRZSA-N
XLogP1.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 42939175
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 42939174
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55928747
methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55925804
methyl 4-methyl-3-[[2-[2-(4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 8598157
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416041
methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7870727
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate (CID 33240444) is methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@H](C)NC(=O)C(C)(C)C)c1.
What is the InChIKey of methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is JVMTYKOFZFSMJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-11-7-8-13(17(24)26-6)9-14(11)21-15(22)10-27-16(23)12(2)20-18(25)19(3,4)5/h7-9,12H,10H2,1-6H3,(H,20,25)(H,21,22)/t12-/m0/s1.
What are the key properties of methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 378.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 33240444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).