methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate

C25H33N3O4 — CID 176814239

IUPACmethyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate
SMILESCOC(=O)[C@H](c1cccc(NCCCNC(=O)OC(C)(C)C)c1)N1Cc2ccccc2C1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-14-8-13-26-21-12-7-11-18(15-21)22(23(29)31-4)28-16-19-9-5-6-10-20(19)17-28/h5-7,9-12,15,22,26H,8,13-14,16-17H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyGGLBQPFUNAFTPZ-QFIPXVFZSA-N
MW439.56 g/mol
LogP4.24
Rot. Bonds8

About methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate

methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate (PubChem CID 176814239) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate
PubChem CID176814239
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namemethyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate
SMILESCOC(=O)[C@H](c1cccc(NCCCNC(=O)OC(C)(C)C)c1)N1Cc2ccccc2C1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-14-8-13-26-21-12-7-11-18(15-21)22(23(29)31-4)28-16-19-9-5-6-10-20(19)17-28/h5-7,9-12,15,22,26H,8,13-14,16-17H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyGGLBQPFUNAFTPZ-QFIPXVFZSA-N
XLogP4.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639947
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171640006
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
tert-butyl N-[3-[3-(sulfamoylamino)anilino]propyl]carbamate
CID 103821849
ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639648
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
CID 113269164
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110457308
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 155933892
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate?
The IUPAC name of methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate (CID 176814239) is methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate?
The canonical SMILES for methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate is COC(=O)[C@H](c1cccc(NCCCNC(=O)OC(C)(C)C)c1)N1Cc2ccccc2C1.
What is the InChIKey of methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate?
The InChIKey is GGLBQPFUNAFTPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-14-8-13-26-21-12-7-11-18(15-21)22(23(29)31-4)28-16-19-9-5-6-10-20(19)17-28/h5-7,9-12,15,22,26H,8,13-14,16-17H2,1-4H3,(H,27,30)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate?
methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate has a molecular weight of 439.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate is sourced from PubChem (CID 176814239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).