3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C27H34N2O4 — CID 23148255

IUPAC3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cn(Cc2ccc(C(C)(C)C)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C27H34N2O4/c1-26(2,3)20-13-11-18(12-14-20)16-29-17-19(21-9-7-8-10-23(21)29)15-22(24(30)31)28-25(32)33-27(4,5)6/h7-14,17,22H,15-16H2,1-6H3,(H,28,32)(H,30,31)
InChIKeyKAVSYLRCXYSHAD-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.51
Rot. Bonds6

About 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 23148255) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID23148255
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cn(Cc2ccc(C(C)(C)C)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C27H34N2O4/c1-26(2,3)20-13-11-18(12-14-20)16-29-17-19(21-9-7-8-10-23(21)29)15-22(24(30)31)28-25(32)33-27(4,5)6/h7-14,17,22H,15-16H2,1-6H3,(H,28,32)(H,30,31)
InChIKeyKAVSYLRCXYSHAD-UHFFFAOYSA-N
XLogP5.51
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880619
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate
CID 23148300
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969
(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 165116982
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
potassium;3-(1-benzylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylbenzene;3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;hydroxide
CID 161200049

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 23148255) is 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cn(Cc2ccc(C(C)(C)C)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is KAVSYLRCXYSHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-26(2,3)20-13-11-18(12-14-20)16-29-17-19(21-9-7-8-10-23(21)29)15-22(24(30)31)28-25(32)33-27(4,5)6/h7-14,17,22H,15-16H2,1-6H3,(H,28,32)(H,30,31).
What are the key properties of 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 450.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 23148255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).