ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

C24H37N3O6 — CID 18009741

IUPACethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O6/c1-8-27(22(30)17(4)26-23(31)33-24(5,6)7)20(18-12-10-16(3)11-13-18)21(29)25-15-14-19(28)32-9-2/h10-13,17,20H,8-9,14-15H2,1-7H3,(H,25,29)(H,26,31)
InChIKeyJETNMSXWMOMHGE-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.87
Rot. Bonds10

About ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 18009741) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
PubChem CID18009741
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Nameethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O6/c1-8-27(22(30)17(4)26-23(31)33-24(5,6)7)20(18-12-10-16(3)11-13-18)21(29)25-15-14-19(28)32-9-2/h10-13,17,20H,8-9,14-15H2,1-7H3,(H,25,29)(H,26,31)
InChIKeyJETNMSXWMOMHGE-UHFFFAOYSA-N
XLogP2.87
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18009906
ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18014586
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18013161
tert-butyl N-[1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009728
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18011271
ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18034536
ethyl 3-[[2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18025131
ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18038526
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18032631
ethyl 3-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18047361
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18032481
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18049731

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (CID 18009741) is ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(CC)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The InChIKey is JETNMSXWMOMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-8-27(22(30)17(4)26-23(31)33-24(5,6)7)20(18-12-10-16(3)11-13-18)21(29)25-15-14-19(28)32-9-2/h10-13,17,20H,8-9,14-15H2,1-7H3,(H,25,29)(H,26,31).
What are the key properties of ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 463.58 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18009741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).