2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

C39H41N2O6+ — CID 68871133

IUPAC2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)C=Cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C39H40N2O6/c1-38(2,3)30-16-18-31(19-17-30)46-32-20-21-34-29(25-32)22-23-41(34,37(45)47-39(4,5)6)36(44)40-33(35(42)43)24-26-12-14-28(15-13-26)27-10-8-7-9-11-27/h7-23,25,33H,24H2,1-6H3,(H-,40,42,43,44)/p+1
InChIKeyGYIPUMZRSVKOAK-UHFFFAOYSA-O
MW633.77 g/mol
LogP9.08
Rot. Bonds7

About 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 68871133) has the molecular formula C39H41N2O6+ and a molecular weight of 633.77 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID68871133
Molecular FormulaC39H41N2O6+
Molecular Weight633.77 g/mol
Exact Mass633.30
IUPAC Name2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)C=Cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C39H40N2O6/c1-38(2,3)30-16-18-31(19-17-30)46-32-20-21-34-29(25-32)22-23-41(34,37(45)47-39(4,5)6)36(44)40-33(35(42)43)24-26-12-14-28(15-13-26)27-10-8-7-9-11-27/h7-23,25,33H,24H2,1-6H3,(H-,40,42,43,44)/p+1
InChIKeyGYIPUMZRSVKOAK-UHFFFAOYSA-O
XLogP9.08
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid
CID 167312432
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717673
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 70339997
(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 68871133) is 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)(C)OC(=O)[N+]1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)C=Cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc21.
What is the InChIKey of 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is GYIPUMZRSVKOAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H40N2O6/c1-38(2,3)30-16-18-31(19-17-30)46-32-20-21-34-29(25-32)22-23-41(34,37(45)47-39(4,5)6)36(44)40-33(35(42)43)24-26-12-14-28(15-13-26)27-10-8-7-9-11-27/h7-23,25,33H,24H2,1-6H3,(H-,40,42,43,44)/p+1.
What are the key properties of 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 633.77 g/mol, XLogP of 9.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 68871133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).