methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate

C20H31N3O6 — CID 166744953

IUPACmethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate
SMILESCOC(=O)C(Cc1ccc[nH]c1=O)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O6/c1-12(2)10-14(23-19(27)29-20(3,4)5)17(25)22-15(18(26)28-6)11-13-8-7-9-21-16(13)24/h7-9,12,14-15H,10-11H2,1-6H3,(H,21,24)(H,22,25)(H,23,27)
InChIKeyWNSYSLHRFUAVAG-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.51
Rot. Bonds8

About methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate

methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 166744953) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate
PubChem CID166744953
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Namemethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate
SMILESCOC(=O)C(Cc1ccc[nH]c1=O)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O6/c1-12(2)10-14(23-19(27)29-20(3,4)5)17(25)22-15(18(26)28-6)11-13-8-7-9-21-16(13)24/h7-9,12,14-15H,10-11H2,1-6H3,(H,21,24)(H,22,25)(H,23,27)
InChIKeyWNSYSLHRFUAVAG-UHFFFAOYSA-N
XLogP1.51
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 168857351
[(3S)-1-(methylamino)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxo-4-(2-oxo-1H-pyridin-3-yl)butan-2-yl] acetate
CID 168857377
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
CID 168938853
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 146165372
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 15428079

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate (CID 166744953) is methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate is COC(=O)C(Cc1ccc[nH]c1=O)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is WNSYSLHRFUAVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-12(2)10-14(23-19(27)29-20(3,4)5)17(25)22-15(18(26)28-6)11-13-8-7-9-21-16(13)24/h7-9,12,14-15H,10-11H2,1-6H3,(H,21,24)(H,22,25)(H,23,27).
What are the key properties of methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate?
methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 409.48 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(2-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 166744953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).