methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C17H24N2O6 — CID 10617971

IUPACmethyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)Nc1cccc(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(23)19-13(15(22)24-4)8-9-14(21)18-11-6-5-7-12(20)10-11/h5-7,10,13,20H,8-9H2,1-4H3,(H,18,21)(H,19,23)/t13-/m0/s1
InChIKeyIJQMGLYQBUGHFF-ZDUSSCGKSA-N
MW352.39 g/mol
LogP2.18
Rot. Bonds6

About methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 10617971) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID10617971
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Namemethyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)Nc1cccc(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(23)19-13(15(22)24-4)8-9-14(21)18-11-6-5-7-12(20)10-11/h5-7,10,13,20H,8-9H2,1-4H3,(H,18,21)(H,19,23)/t13-/m0/s1
InChIKeyIJQMGLYQBUGHFF-ZDUSSCGKSA-N
XLogP2.18
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
CID 134599557
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166530143
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
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 (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate
CID 166872348
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 10617971) is methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)Nc1cccc(O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is IJQMGLYQBUGHFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-17(2,3)25-16(23)19-13(15(22)24-4)8-9-14(21)18-11-6-5-7-12(20)10-11/h5-7,10,13,20H,8-9H2,1-4H3,(H,18,21)(H,19,23)/t13-/m0/s1.
What are the key properties of methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 352.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 10617971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).