methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate

C23H35N3O7 — CID 18011572

IUPACmethyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O
InChIInChI=1S/C23H35N3O7/c1-8-12-26(21(30)15(3)25-22(31)33-23(4,5)6)18(20(29)24-13-17(27)32-7)16-11-9-10-14(2)19(16)28/h9-11,15,18,28H,8,12-13H2,1-7H3,(H,24,29)(H,25,31)
InChIKeyHCFAKZQTKVFHAJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.18
Rot. Bonds9

About methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate

methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate (PubChem CID 18011572) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
PubChem CID18011572
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Namemethyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O
InChIInChI=1S/C23H35N3O7/c1-8-12-26(21(30)15(3)25-22(31)33-23(4,5)6)18(20(29)24-13-17(27)32-7)16-11-9-10-14(2)19(16)28/h9-11,15,18,28H,8,12-13H2,1-7H3,(H,24,29)(H,25,31)
InChIKeyHCFAKZQTKVFHAJ-UHFFFAOYSA-N
XLogP2.18
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011561
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014695
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate
CID 18036367
methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate
CID 18011662
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate
CID 18212384
ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate
CID 18011421
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18045771
tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014700
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18028387
tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017261
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate
CID 18010716
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate (CID 18011572) is methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate is CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O.
What is the InChIKey of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate?
The InChIKey is HCFAKZQTKVFHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-8-12-26(21(30)15(3)25-22(31)33-23(4,5)6)18(20(29)24-13-17(27)32-7)16-11-9-10-14(2)19(16)28/h9-11,15,18,28H,8,12-13H2,1-7H3,(H,24,29)(H,25,31).
What are the key properties of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate?
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate has a molecular weight of 465.55 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]acetate is sourced from PubChem (CID 18011572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).