5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C18H25NO6 — CID 11792241

IUPAC5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-14(16(21)23-4)10-11-15(20)24-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)/t14-/m1/s1
InChIKeyKHCZTGSAKNZBOV-CQSZACIVSA-N
MW351.40 g/mol
LogP2.58
Rot. Bonds7

About 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 11792241) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID11792241
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-14(16(21)23-4)10-11-15(20)24-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)/t14-/m1/s1
InChIKeyKHCZTGSAKNZBOV-CQSZACIVSA-N
XLogP2.58
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
5-O-benzyl 1-O-(3-methylbutyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70811241
5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate
CID 10578952
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate
CID 101093785

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 11792241) is 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is KHCZTGSAKNZBOV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-14(16(21)23-4)10-11-15(20)24-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)/t14-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 351.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 11792241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).