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

C28H45N3O7 — CID 18036681

IUPACethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C28H45N3O7/c1-10-28(8,9)31(25(35)21(17-32)30-26(36)38-27(5,6)7)23(20-14-12-13-18(3)19(20)4)24(34)29-16-15-22(33)37-11-2/h12-14,21,23,32H,10-11,15-17H2,1-9H3,(H,29,34)(H,30,36)
InChIKeyYTMYFYQFTLHXKN-UHFFFAOYSA-N
MW535.68 g/mol
LogP3.32
Rot. Bonds12

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

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate (PubChem CID 18036681) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate
PubChem CID18036681
Molecular FormulaC28H45N3O7
Molecular Weight535.68 g/mol
Exact Mass535.33
IUPAC Nameethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C28H45N3O7/c1-10-28(8,9)31(25(35)21(17-32)30-26(36)38-27(5,6)7)23(20-14-12-13-18(3)19(20)4)24(34)29-16-15-22(33)37-11-2/h12-14,21,23,32H,10-11,15-17H2,1-9H3,(H,29,34)(H,30,36)
InChIKeyYTMYFYQFTLHXKN-UHFFFAOYSA-N
XLogP3.32
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18013881
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-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18046941
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
CID 18037821
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18064041
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 18053586
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate
CID 18032436
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
CID 18060051
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate
CID 18053766
ethyl 3-[[2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18059271
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
CID 18015591
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-tert-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035534

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate?
The IUPAC name of 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) is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)CC.
What is the InChIKey of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate?
The InChIKey is YTMYFYQFTLHXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-10-28(8,9)31(25(35)21(17-32)30-26(36)38-27(5,6)7)23(20-14-12-13-18(3)19(20)4)24(34)29-16-15-22(33)37-11-2/h12-14,21,23,32H,10-11,15-17H2,1-9H3,(H,29,34)(H,30,36).
What are the key properties of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate?
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate has a molecular weight of 535.68 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 18036681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).