ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate

C24H37N3O7 — CID 18032436

IUPACethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O7/c1-8-33-18(29)12-13-25-21(30)20(19-15(2)10-9-11-16(19)3)27(7)22(31)17(14-28)26-23(32)34-24(4,5)6/h9-11,17,20,28H,8,12-14H2,1-7H3,(H,25,30)(H,26,32)
InChIKeyVBFIQLMUBLAEKY-UHFFFAOYSA-N
MW479.57 g/mol
LogP1.76
Rot. Bonds10

About ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate (PubChem CID 18032436) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate
PubChem CID18032436
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Nameethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O7/c1-8-33-18(29)12-13-25-21(30)20(19-15(2)10-9-11-16(19)3)27(7)22(31)17(14-28)26-23(32)34-24(4,5)6/h9-11,17,20,28H,8,12-14H2,1-7H3,(H,25,30)(H,26,32)
InChIKeyVBFIQLMUBLAEKY-UHFFFAOYSA-N
XLogP1.76
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032423
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate
CID 18036681
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032430
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18032481
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18012771
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-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18063216
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
CID 18049537
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-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18026676
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]propanoate
CID 18036396
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18050106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate (CID 18032436) is ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate?
The InChIKey is VBFIQLMUBLAEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O7/c1-8-33-18(29)12-13-25-21(30)20(19-15(2)10-9-11-16(19)3)27(7)22(31)17(14-28)26-23(32)34-24(4,5)6/h9-11,17,20,28H,8,12-14H2,1-7H3,(H,25,30)(H,26,32).
What are the key properties of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate?
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate has a molecular weight of 479.57 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18032436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).