ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

C27H37N3O5 — CID 118242159

IUPACethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1cc(-c2cccnc2)cc(C(C)(C)C)c1
InChIInChI=1S/C27H37N3O5/c1-8-34-24(32)15-22(30-23(31)17-29-25(33)35-27(5,6)7)20-12-19(18-10-9-11-28-16-18)13-21(14-20)26(2,3)4/h9-14,16,22H,8,15,17H2,1-7H3,(H,29,33)(H,30,31)/t22-/m0/s1
InChIKeyFUZBZJUYUPFNMK-QFIPXVFZSA-N
MW483.61 g/mol
LogP4.68
Rot. Bonds8

About ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (PubChem CID 118242159) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
PubChem CID118242159
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nameethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1cc(-c2cccnc2)cc(C(C)(C)C)c1
InChIInChI=1S/C27H37N3O5/c1-8-34-24(32)15-22(30-23(31)17-29-25(33)35-27(5,6)7)20-12-19(18-10-9-11-28-16-18)13-21(14-20)26(2,3)4/h9-14,16,22H,8,15,17H2,1-7H3,(H,29,33)(H,30,31)/t22-/m0/s1
InChIKeyFUZBZJUYUPFNMK-QFIPXVFZSA-N
XLogP4.68
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride
CID 140633486
ethyl (3S)-3-(3-tert-butyl-5-pyrimidin-5-ylphenyl)-3-[[2-(chloroamino)acetyl]amino]propanoate
CID 118242128
ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 118242166
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 176904641
ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 157083969
ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate
CID 118242131

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (CID 118242159) is ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1cc(-c2cccnc2)cc(C(C)(C)C)c1.
What is the InChIKey of ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The InChIKey is FUZBZJUYUPFNMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-8-34-24(32)15-22(30-23(31)17-29-25(33)35-27(5,6)7)20-12-19(18-10-9-11-28-16-18)13-21(14-20)26(2,3)4/h9-14,16,22H,8,15,17H2,1-7H3,(H,29,33)(H,30,31)/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 483.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 118242159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).