tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate

C65H78N2O9S — CID 123995822

IUPACtert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate
SMILESCC(=O)OCC1c2ccccc2-c2ccccc21.CC(C)[C@@H](N[S@](=O)C(C)(C)C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H33NO4.C19H31NO3S.C16H14O2/c1-19(2)27(20-14-16-21(17-15-20)28(32)35-30(3,4)5)31-29(33)34-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26;1-13(2)16(20-24(22)19(6,7)8)14-9-11-15(12-10-14)17(21)23-18(3,4)5;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h6-17,19,26-27H,18H2,1-5H3,(H,31,33);9-13,16,20H,1-8H3;2-9,16H,10H2,1H3/t27-;16-,24-;/m01./s1
InChIKeyGJKMMYSLFJBOAZ-LVBFTGEKSA-N
MW1063.41 g/mol
LogP14.63
Rot. Bonds13

About tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate

tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate (PubChem CID 123995822) has the molecular formula C65H78N2O9S and a molecular weight of 1063.41 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate
PubChem CID123995822
Molecular FormulaC65H78N2O9S
Molecular Weight1063.41 g/mol
Exact Mass1062.54
IUPAC Nametert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate
SMILESCC(=O)OCC1c2ccccc2-c2ccccc21.CC(C)[C@@H](N[S@](=O)C(C)(C)C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H33NO4.C19H31NO3S.C16H14O2/c1-19(2)27(20-14-16-21(17-15-20)28(32)35-30(3,4)5)31-29(33)34-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26;1-13(2)16(20-24(22)19(6,7)8)14-9-11-15(12-10-14)17(21)23-18(3,4)5;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h6-17,19,26-27H,18H2,1-5H3,(H,31,33);9-13,16,20H,1-8H3;2-9,16H,10H2,1H3/t27-;16-,24-;/m01./s1
InChIKeyGJKMMYSLFJBOAZ-LVBFTGEKSA-N
XLogP14.63
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.41
LogP ≤ 514.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate with MolForge

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Related Compounds

tert-butyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]-2-fluorobenzoate
CID 172129565
tert-butyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]-3-fluorobenzoate
CID 172129579
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-benzamido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 139188248
2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
CID 10676364
2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1R)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
CID 10794975
9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate
CID 71521523
tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate
CID 18617218
N-(2'-Tert-butoxycarbonylbiphenyl-4-ylmethyl)-1-(N-Fmoc-amino)cyclopentane-1-carboxamide
CID 19422617
Methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate
CID 22120490
tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate
CID 58417159
4-[4-(aminomethyl)phenyl]benzoic acid;4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid
CID 69774938
methyl (2S,3R)-2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 71045222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate?
The IUPAC name of tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate (CID 123995822) is tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate is CC(=O)OCC1c2ccccc2-c2ccccc21.CC(C)[C@@H](N[S@](=O)C(C)(C)C)c1ccc(C(=O)OC(C)(C)C)cc1.CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate?
The InChIKey is GJKMMYSLFJBOAZ-LVBFTGEKSA-N. The full InChI is InChI=1S/C30H33NO4.C19H31NO3S.C16H14O2/c1-19(2)27(20-14-16-21(17-15-20)28(32)35-30(3,4)5)31-29(33)34-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26;1-13(2)16(20-24(22)19(6,7)8)14-9-11-15(12-10-14)17(21)23-18(3,4)5;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h6-17,19,26-27H,18H2,1-5H3,(H,31,33);9-13,16,20H,1-8H3;2-9,16H,10H2,1H3/t27-;16-,24-;/m01./s1.
What are the key properties of tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate?
tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate has a molecular weight of 1063.41 g/mol, XLogP of 14.63, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate;tert-butyl 4-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]benzoate;9H-fluoren-9-ylmethyl acetate is sourced from PubChem (CID 123995822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).