(2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid

C22H24N2O6 — CID 70154973

IUPAC(2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@@](N)(C(=O)OCc1ccccc1)C(=O)N1c2cccc(OC)c2C[C@@H]1C(=O)O
InChIInChI=1S/C22H24N2O6/c1-3-22(23,21(28)30-13-14-8-5-4-6-9-14)20(27)24-16-10-7-11-18(29-2)15(16)12-17(24)19(25)26/h4-11,17H,3,12-13,23H2,1-2H3,(H,25,26)/t17-,22+/m1/s1
InChIKeyNTVZBQQYUCQNAJ-VGSWGCGISA-N
MW412.44 g/mol
LogP1.89
Rot. Bonds7

About (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid

(2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid (PubChem CID 70154973) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID70154973
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@@](N)(C(=O)OCc1ccccc1)C(=O)N1c2cccc(OC)c2C[C@@H]1C(=O)O
InChIInChI=1S/C22H24N2O6/c1-3-22(23,21(28)30-13-14-8-5-4-6-9-14)20(27)24-16-10-7-11-18(29-2)15(16)12-17(24)19(25)26/h4-11,17H,3,12-13,23H2,1-2H3,(H,25,26)/t17-,22+/m1/s1
InChIKeyNTVZBQQYUCQNAJ-VGSWGCGISA-N
XLogP1.89
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-2-aminobutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 69490051
4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165445305
1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 66845754
(2S)-1-(2-amino-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 79805266
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
2-(1-ethyl-4-methoxy-2,3-dihydroindol-2-yl)acetic acid
CID 117199204
6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438393
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589553
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate
CID 171833028
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid (CID 70154973) is (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid is CC[C@@](N)(C(=O)OCc1ccccc1)C(=O)N1c2cccc(OC)c2C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is NTVZBQQYUCQNAJ-VGSWGCGISA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-22(23,21(28)30-13-14-8-5-4-6-9-14)20(27)24-16-10-7-11-18(29-2)15(16)12-17(24)19(25)26/h4-11,17H,3,12-13,23H2,1-2H3,(H,25,26)/t17-,22+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid?
(2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 70154973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).