(3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C26H30N2O8 — CID 170379046

IUPAC(3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1cccc(COC(=O)[C@H](CCC(O)ON2C(=O)c3ccccc3C2=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H30N2O8/c1-16-8-7-9-17(14-16)15-34-24(32)20(27-25(33)35-26(2,3)4)12-13-21(29)36-28-22(30)18-10-5-6-11-19(18)23(28)31/h5-11,14,20-21,29H,12-13,15H2,1-4H3,(H,27,33)/t20-,21?/m0/s1
InChIKeyNDUSEQHRKDTPRU-BGERDNNASA-N
MW498.53 g/mol
LogP3.26
Rot. Bonds9

About (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 170379046) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID170379046
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name(3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1cccc(COC(=O)[C@H](CCC(O)ON2C(=O)c3ccccc3C2=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H30N2O8/c1-16-8-7-9-17(14-16)15-34-24(32)20(27-25(33)35-26(2,3)4)12-13-21(29)36-28-22(30)18-10-5-6-11-19(18)23(28)31/h5-11,14,20-21,29H,12-13,15H2,1-4H3,(H,27,33)/t20-,21?/m0/s1
InChIKeyNDUSEQHRKDTPRU-BGERDNNASA-N
XLogP3.26
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100985516
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate
CID 11192167
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
CID 168913128
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 170379046) is (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is Cc1cccc(COC(=O)[C@H](CCC(O)ON2C(=O)c3ccccc3C2=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is NDUSEQHRKDTPRU-BGERDNNASA-N. The full InChI is InChI=1S/C26H30N2O8/c1-16-8-7-9-17(14-16)15-34-24(32)20(27-25(33)35-26(2,3)4)12-13-21(29)36-28-22(30)18-10-5-6-11-19(18)23(28)31/h5-11,14,20-21,29H,12-13,15H2,1-4H3,(H,27,33)/t20-,21?/m0/s1.
What are the key properties of (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 498.53 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 170379046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).