2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid

C25H30N2O6 — CID 67873962

IUPAC2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid
SMILESCOC(Cc1ccccc1)N(CC(=O)O)C(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-24(31)27-19-13-9-8-12-18(19)15-20(27)23(30)26(16-22(28)29)21(32-4)14-17-10-6-5-7-11-17/h5-13,20-21H,14-16H2,1-4H3,(H,28,29)/t20-,21?/m1/s1
InChIKeySDDFKKILAAFXIN-VQCQRNETSA-N
MW454.52 g/mol
LogP3.48
Rot. Bonds7

About 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid

2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid (PubChem CID 67873962) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid
PubChem CID67873962
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid
SMILESCOC(Cc1ccccc1)N(CC(=O)O)C(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-24(31)27-19-13-9-8-12-18(19)15-20(27)23(30)26(16-22(28)29)21(32-4)14-17-10-6-5-7-11-17/h5-13,20-21H,14-16H2,1-4H3,(H,28,29)/t20-,21?/m1/s1
InChIKeySDDFKKILAAFXIN-VQCQRNETSA-N
XLogP3.48
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 67873444
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2S)-2-[[(2S)-1-(2-methoxyethyl)-2,3-dihydroindole-2-carbonyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 10928722
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 10349630
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825
2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
CID 54210960
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 95426448

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid (CID 67873962) is 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid is COC(Cc1ccccc1)N(CC(=O)O)C(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid?
The InChIKey is SDDFKKILAAFXIN-VQCQRNETSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-25(2,3)33-24(31)27-19-13-9-8-12-18(19)15-20(27)23(30)26(16-22(28)29)21(32-4)14-17-10-6-5-7-11-17/h5-13,20-21H,14-16H2,1-4H3,(H,28,29)/t20-,21?/m1/s1.
What are the key properties of 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid?
2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid has a molecular weight of 454.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 67873962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).