(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid

C25H30N2O6 — CID 20716548

IUPAC(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccc(OCc3ccccc3)cc2C[C@@H]1C(=O)O
InChIInChI=1S/C25H30N2O6/c1-5-19(26-24(31)33-25(2,3)4)22(28)27-20-12-11-18(13-17(20)14-21(27)23(29)30)32-15-16-9-7-6-8-10-16/h6-13,19,21H,5,14-15H2,1-4H3,(H,26,31)(H,29,30)/t19-,21+/m0/s1
InChIKeyJXLIQYQTCZXCIS-PZJWPPBQSA-N
MW454.52 g/mol
LogP3.91
Rot. Bonds7

About (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid

(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid (PubChem CID 20716548) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID20716548
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccc(OCc3ccccc3)cc2C[C@@H]1C(=O)O
InChIInChI=1S/C25H30N2O6/c1-5-19(26-24(31)33-25(2,3)4)22(28)27-20-12-11-18(13-17(20)14-21(27)23(29)30)32-15-16-9-7-6-8-10-16/h6-13,19,21H,5,14-15H2,1-4H3,(H,26,31)(H,29,30)/t19-,21+/m0/s1
InChIKeyJXLIQYQTCZXCIS-PZJWPPBQSA-N
XLogP3.91
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 131723066
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate
CID 69489898
oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
CID 70303720
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
CID 22874536
(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130276081
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 58020635
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68832071
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid (CID 20716548) is (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccc(OCc3ccccc3)cc2C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is JXLIQYQTCZXCIS-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-5-19(26-24(31)33-25(2,3)4)22(28)27-20-12-11-18(13-17(20)14-21(27)23(29)30)32-15-16-9-7-6-8-10-16/h6-13,19,21H,5,14-15H2,1-4H3,(H,26,31)(H,29,30)/t19-,21+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid?
(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 454.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 20716548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).