tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate

C32H32N2O6 — CID 59254479

IUPACtert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
SMILESCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H32N2O6/c1-32(2,3)40-31(37)34-18-20(21-11-9-10-16-28(21)34)17-27(29(35)38-4)33-30(36)39-19-26-24-14-7-5-12-22(24)23-13-6-8-15-25(23)26/h5-16,18,26-27H,17,19H2,1-4H3,(H,33,36)/t27-/m0/s1
InChIKeyBEQBLVGYJSGKLW-MHZLTWQESA-N
MW540.62 g/mol
LogP6.05
Rot. Bonds6

About tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate (PubChem CID 59254479) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
PubChem CID59254479
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Nametert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
SMILESCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H32N2O6/c1-32(2,3)40-31(37)34-18-20(21-11-9-10-16-28(21)34)17-27(29(35)38-4)33-30(36)39-19-26-24-14-7-5-12-22(24)23-13-6-8-15-25(23)26/h5-16,18,26-27H,17,19H2,1-4H3,(H,33,36)/t27-/m0/s1
InChIKeyBEQBLVGYJSGKLW-MHZLTWQESA-N
XLogP6.05
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.05
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

tert-butyl 3-[(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 100966744
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate
CID 174358525
tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 51341204
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate
CID 51341169
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate
CID 68882684
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175675742
(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155905051
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 129011256
(5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
CID 91825818
(5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 155906597
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 169024969
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid
CID 172529576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate (CID 59254479) is tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate is COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate?
The InChIKey is BEQBLVGYJSGKLW-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32N2O6/c1-32(2,3)40-31(37)34-18-20(21-11-9-10-16-28(21)34)17-27(29(35)38-4)33-30(36)39-19-26-24-14-7-5-12-22(24)23-13-6-8-15-25(23)26/h5-16,18,26-27H,17,19H2,1-4H3,(H,33,36)/t27-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 59254479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).