1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

C51H55NO11 — CID 15487815

IUPAC1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
SMILESCO[C@H]1O[C@H](COC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C51H55NO11/c1-51(2,3)63-48(54)42(52-50(55)61-32-41-39-26-16-14-24-37(39)38-25-15-17-27-40(38)41)28-44(53)57-33-43-45(58-29-34-18-8-5-9-19-34)46(59-30-35-20-10-6-11-21-35)47(49(56-4)62-43)60-31-36-22-12-7-13-23-36/h5-27,41-43,45-47,49H,28-33H2,1-4H3,(H,52,55)/t42-,43+,45+,46-,47-,49-/m0/s1
InChIKeyRKYMFCZUFVCMEC-IYGAYKMBSA-N
MW858.00 g/mol
LogP8.30
Rot. Bonds18

About 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (PubChem CID 15487815) has the molecular formula C51H55NO11 and a molecular weight of 858.00 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
PubChem CID15487815
Molecular FormulaC51H55NO11
Molecular Weight858.00 g/mol
Exact Mass857.38
IUPAC Name1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
SMILESCO[C@H]1O[C@H](COC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C51H55NO11/c1-51(2,3)63-48(54)42(52-50(55)61-32-41-39-26-16-14-24-37(39)38-25-15-17-27-40(38)41)28-44(53)57-33-43-45(58-29-34-18-8-5-9-19-34)46(59-30-35-20-10-6-11-21-35)47(49(56-4)62-43)60-31-36-22-12-7-13-23-36/h5-27,41-43,45-47,49H,28-33H2,1-4H3,(H,52,55)/t42-,43+,45+,46-,47-,49-/m0/s1
InChIKeyRKYMFCZUFVCMEC-IYGAYKMBSA-N
XLogP8.30
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.00
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10629367
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10819418
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 102520430
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate
CID 102466388
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
N-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]acetamide
CID 90113504
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (CID 15487815) is 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is CO[C@H]1O[C@H](COC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The InChIKey is RKYMFCZUFVCMEC-IYGAYKMBSA-N. The full InChI is InChI=1S/C51H55NO11/c1-51(2,3)63-48(54)42(52-50(55)61-32-41-39-26-16-14-24-37(39)38-25-15-17-27-40(38)41)28-44(53)57-33-43-45(58-29-34-18-8-5-9-19-34)46(59-30-35-20-10-6-11-21-35)47(49(56-4)62-43)60-31-36-22-12-7-13-23-36/h5-27,41-43,45-47,49H,28-33H2,1-4H3,(H,52,55)/t42-,43+,45+,46-,47-,49-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate has a molecular weight of 858.00 g/mol, XLogP of 8.30, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 15487815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).