ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate

C28H45N3O7 — CID 18023346

IUPACethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C
InChIInChI=1S/C28H45N3O7/c1-10-18(5)23(30-27(36)38-28(7,8)9)26(35)31(17(3)4)24(20-12-13-21(32)19(6)16-20)25(34)29-15-14-22(33)37-11-2/h12-13,16-18,23-24,32H,10-11,14-15H2,1-9H3,(H,29,34)(H,30,36)
InChIKeyQNGGHFQDJFQRDQ-UHFFFAOYSA-N
MW535.68 g/mol
LogP3.99
Rot. Bonds12

About ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate

ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate (PubChem CID 18023346) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate
PubChem CID18023346
Molecular FormulaC28H45N3O7
Molecular Weight535.68 g/mol
Exact Mass535.33
IUPAC Nameethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C
InChIInChI=1S/C28H45N3O7/c1-10-18(5)23(30-27(36)38-28(7,8)9)26(35)31(17(3)4)24(20-12-13-21(32)19(6)16-20)25(34)29-15-14-22(33)37-11-2/h12-13,16-18,23-24,32H,10-11,14-15H2,1-9H3,(H,29,34)(H,30,36)
InChIKeyQNGGHFQDJFQRDQ-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18024726
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18013371
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023333
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18064671
ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]propanoate
CID 18024591
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024762
ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18039591
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024758
methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18021067
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate
CID 18068901
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023341
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023342

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate (CID 18023346) is ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C.
What is the InChIKey of ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate?
The InChIKey is QNGGHFQDJFQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-10-18(5)23(30-27(36)38-28(7,8)9)26(35)31(17(3)4)24(20-12-13-21(32)19(6)16-20)25(34)29-15-14-22(33)37-11-2/h12-13,16-18,23-24,32H,10-11,14-15H2,1-9H3,(H,29,34)(H,30,36).
What are the key properties of ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate?
ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate has a molecular weight of 535.68 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propan-2-ylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18023346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).