methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate

C19H36N2O5 — CID 166872348

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate
SMILESCOC(=O)[C@@H](CCC(=O)NC(C)(C)CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O5/c1-17(2,3)12-19(7,8)21-14(22)11-10-13(15(23)25-9)20-16(24)26-18(4,5)6/h13H,10-12H2,1-9H3,(H,20,24)(H,21,22)/t13-/m1/s1
InChIKeyDHZRBIWWVAWXRQ-CYBMUJFWSA-N
MW372.51 g/mol
LogP3.16
Rot. Bonds7

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate (PubChem CID 166872348) has the molecular formula C19H36N2O5 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate
PubChem CID166872348
Molecular FormulaC19H36N2O5
Molecular Weight372.51 g/mol
Exact Mass372.26
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate
SMILESCOC(=O)[C@@H](CCC(=O)NC(C)(C)CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O5/c1-17(2,3)12-19(7,8)21-14(22)11-10-13(15(23)25-9)20-16(24)26-18(4,5)6/h13H,10-12H2,1-9H3,(H,20,24)(H,21,22)/t13-/m1/s1
InChIKeyDHZRBIWWVAWXRQ-CYBMUJFWSA-N
XLogP3.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate with MolForge

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Related Compounds

methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(prop-2-ynylamino)pentanoate
CID 102364781
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 178106028
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate (CID 166872348) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate is COC(=O)[C@@H](CCC(=O)NC(C)(C)CC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate?
The InChIKey is DHZRBIWWVAWXRQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H36N2O5/c1-17(2,3)12-19(7,8)21-14(22)11-10-13(15(23)25-9)20-16(24)26-18(4,5)6/h13H,10-12H2,1-9H3,(H,20,24)(H,21,22)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate has a molecular weight of 372.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate is sourced from PubChem (CID 166872348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).