methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate

C26H30N2O7 — CID 22874536

IUPACmethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30N2O7/c1-26(2,3)35-25(32)27-19(15-22(29)34-16-17-10-6-5-7-11-17)23(30)28-20-13-9-8-12-18(20)14-21(28)24(31)33-4/h5-13,19,21H,14-16H2,1-4H3,(H,27,32)/t19-,21-/m0/s1
InChIKeySAXXOFFADKMFDA-FPOVZHCZSA-N
MW482.53 g/mol
LogP3.14
Rot. Bonds7

About methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 22874536) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
PubChem CID22874536
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30N2O7/c1-26(2,3)35-25(32)27-19(15-22(29)34-16-17-10-6-5-7-11-17)23(30)28-20-13-9-8-12-18(20)14-21(28)24(31)33-4/h5-13,19,21H,14-16H2,1-4H3,(H,27,32)/t19-,21-/m0/s1
InChIKeySAXXOFFADKMFDA-FPOVZHCZSA-N
XLogP3.14
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
(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
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate
CID 69489898
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 166204594
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
CID 118953337
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
CID 118953340

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate (CID 22874536) is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate is COC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is SAXXOFFADKMFDA-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-26(2,3)35-25(32)27-19(15-22(29)34-16-17-10-6-5-7-11-17)23(30)28-20-13-9-8-12-18(20)14-21(28)24(31)33-4/h5-13,19,21H,14-16H2,1-4H3,(H,27,32)/t19-,21-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate?
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 22874536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).