2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid

C22H33N3O8 — CID 70527681

IUPAC2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid
SMILESCc1ccccc1OCC(CNCCNC(=O)CCNC(=O)OC(C)(C)C)OC(=O)C(=O)O
InChIInChI=1S/C22H33N3O8/c1-15-7-5-6-8-17(15)31-14-16(32-20(29)19(27)28)13-23-11-12-24-18(26)9-10-25-21(30)33-22(2,3)4/h5-8,16,23H,9-14H2,1-4H3,(H,24,26)(H,25,30)(H,27,28)
InChIKeyMMKJGKUYARDKGI-UHFFFAOYSA-N
MW467.52 g/mol
LogP0.99
Rot. Bonds12

About 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid

2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid (PubChem CID 70527681) has the molecular formula C22H33N3O8 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid
PubChem CID70527681
Molecular FormulaC22H33N3O8
Molecular Weight467.52 g/mol
Exact Mass467.23
IUPAC Name2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid
SMILESCc1ccccc1OCC(CNCCNC(=O)CCNC(=O)OC(C)(C)C)OC(=O)C(=O)O
InChIInChI=1S/C22H33N3O8/c1-15-7-5-6-8-17(15)31-14-16(32-20(29)19(27)28)13-23-11-12-24-18(26)9-10-25-21(30)33-22(2,3)4/h5-8,16,23H,9-14H2,1-4H3,(H,24,26)(H,25,30)(H,27,28)
InChIKeyMMKJGKUYARDKGI-UHFFFAOYSA-N
XLogP0.99
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921601
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate
CID 108919090
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
tert-butyl N-[3-(2-formyl-3-methylphenoxy)-2-hydroxypropyl]carbamate
CID 159678975
tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
CID 169443071

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid (CID 70527681) is 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid is Cc1ccccc1OCC(CNCCNC(=O)CCNC(=O)OC(C)(C)C)OC(=O)C(=O)O.
What is the InChIKey of 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid?
The InChIKey is MMKJGKUYARDKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O8/c1-15-7-5-6-8-17(15)31-14-16(32-20(29)19(27)28)13-23-11-12-24-18(26)9-10-25-21(30)33-22(2,3)4/h5-8,16,23H,9-14H2,1-4H3,(H,24,26)(H,25,30)(H,27,28).
What are the key properties of 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid?
2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid has a molecular weight of 467.52 g/mol, XLogP of 0.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 70527681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).