(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid

C22H23NO4 — CID 138470166

IUPAC(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1c[nH]c2c(-c3ccccc3)cccc12)C(=O)O
InChIInChI=1S/C22H23NO4/c1-22(2,3)27-21(26)18(20(24)25)12-15-13-23-19-16(10-7-11-17(15)19)14-8-5-4-6-9-14/h4-11,13,18,23H,12H2,1-3H3,(H,24,25)/t18-/m1/s1
InChIKeyVEJOZADDACFFHV-GOSISDBHSA-N
MW365.43 g/mol
LogP4.42
Rot. Bonds5

About (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid

(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid (PubChem CID 138470166) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid
PubChem CID138470166
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1c[nH]c2c(-c3ccccc3)cccc12)C(=O)O
InChIInChI=1S/C22H23NO4/c1-22(2,3)27-21(26)18(20(24)25)12-15-13-23-19-16(10-7-11-17(15)19)14-8-5-4-6-9-14/h4-11,13,18,23H,12H2,1-3H3,(H,24,25)/t18-/m1/s1
InChIKeyVEJOZADDACFFHV-GOSISDBHSA-N
XLogP4.42
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
3-(7-amino-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166609288
(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid
CID 162462308
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
CID 155905739
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
CID 166479536
CID 166479536
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 175116528
1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate
CID 132525702
(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
CID 162462330
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid?
The IUPAC name of (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid (CID 138470166) is (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid.
What is the SMILES notation for (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid?
The canonical SMILES for (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid is CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2c(-c3ccccc3)cccc12)C(=O)O.
What is the InChIKey of (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid?
The InChIKey is VEJOZADDACFFHV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(2,3)27-21(26)18(20(24)25)12-15-13-23-19-16(10-7-11-17(15)19)14-8-5-4-6-9-14/h4-11,13,18,23H,12H2,1-3H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid?
(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid is sourced from PubChem (CID 138470166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).