ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid

C30H36N2O4 — CID 91531655

IUPACethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
SMILESCC.CC.Cn1cc(CC(NC(=O)OCc2ccc(-c3ccccc3)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C26H24N2O4.2C2H6/c1-28-16-21(22-9-5-6-10-24(22)28)15-23(25(29)30)27-26(31)32-17-18-11-13-20(14-12-18)19-7-3-2-4-8-19;2*1-2/h2-14,16,23H,15,17H2,1H3,(H,27,31)(H,29,30);2*1-2H3
InChIKeyJEVYICSZKDQLFE-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.82
Rot. Bonds7

About ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid

ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid (PubChem CID 91531655) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Nameethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
PubChem CID91531655
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nameethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
SMILESCC.CC.Cn1cc(CC(NC(=O)OCc2ccc(-c3ccccc3)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C26H24N2O4.2C2H6/c1-28-16-21(22-9-5-6-10-24(22)28)15-23(25(29)30)27-26(31)32-17-18-11-13-20(14-12-18)19-7-3-2-4-8-19;2*1-2/h2-14,16,23H,15,17H2,1H3,(H,27,31)(H,29,30);2*1-2H3
InChIKeyJEVYICSZKDQLFE-UHFFFAOYSA-N
XLogP6.82
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329

Frequently Asked Questions

What is the IUPAC name of ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid?
The IUPAC name of ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid (CID 91531655) is ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid is CC.CC.Cn1cc(CC(NC(=O)OCc2ccc(-c3ccccc3)cc2)C(=O)O)c2ccccc21.
What is the InChIKey of ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid?
The InChIKey is JEVYICSZKDQLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4.2C2H6/c1-28-16-21(22-9-5-6-10-24(22)28)15-23(25(29)30)27-26(31)32-17-18-11-13-20(14-12-18)19-7-3-2-4-8-19;2*1-2/h2-14,16,23H,15,17H2,1H3,(H,27,31)(H,29,30);2*1-2H3.
What are the key properties of ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid?
ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid has a molecular weight of 488.63 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 91531655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).