methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C15H24N4O5 — CID 57222498

IUPACmethyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)Nc1nccn1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(22)17-10(12(21)23-5)6-7-11(20)18-13-16-8-9-19(13)4/h8-10H,6-7H2,1-5H3,(H,17,22)(H,16,18,20)/t10-/m0/s1
InChIKeyNBGQGYMAGRONNF-JTQLQIEISA-N
MW340.38 g/mol
LogP1.21
Rot. Bonds6

About methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 57222498) has the molecular formula C15H24N4O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID57222498
Molecular FormulaC15H24N4O5
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Namemethyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)Nc1nccn1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(22)17-10(12(21)23-5)6-7-11(20)18-13-16-8-9-19(13)4/h8-10H,6-7H2,1-5H3,(H,17,22)(H,16,18,20)/t10-/m0/s1
InChIKeyNBGQGYMAGRONNF-JTQLQIEISA-N
XLogP1.21
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

(S)-2-[3-(3-Imidazol-1-yl-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12005776
2-[(Imidazole-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 44306172
methyl (2R)-2-(imidazole-1-carbonylamino)pentanoate
CID 44306136
methyl (2S)-2-(imidazole-1-carbonylamino)-4-methylpentanoate
CID 44306182
methyl (2S)-2-(imidazole-1-carbonylamino)-3-methylpentanoate
CID 44306184
2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid methyl ester
CID 44306533
ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate
CID 25194224
methyl (2S,4S)-4-{[(2-ethyl-1H-imidazol-1-yl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate
CID 50978751
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate
CID 46237461
Tert-butyl 4-(3-imidazol-1-yl-3-oxopropyl)-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 20662548
ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate
CID 25194452
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 54244910

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 57222498) is methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)Nc1nccn1C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is NBGQGYMAGRONNF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H24N4O5/c1-15(2,3)24-14(22)17-10(12(21)23-5)6-7-11(20)18-13-16-8-9-19(13)4/h8-10H,6-7H2,1-5H3,(H,17,22)(H,16,18,20)/t10-/m0/s1.
What are the key properties of methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 340.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[(1-methylimidazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 57222498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).