tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate

C45H52N2O14S — CID 101385312

IUPACtert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate
SMILESCC(=O)OC[C@H]1O[C@H](SC[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H52N2O14S/c1-25(48)55-23-37-39(57-26(2)49)40(58-27(3)50)41(59-28(4)51)43(60-37)62-24-36(29-15-9-8-10-16-29)46-42(53)35(21-38(52)61-45(5,6)7)47-44(54)56-22-34-32-19-13-11-17-30(32)31-18-12-14-20-33(31)34/h8-20,34-37,39-41,43H,21-24H2,1-7H3,(H,46,53)(H,47,54)/t35-,36+,37+,39+,40-,41-,43+/m0/s1
InChIKeyWLZARUWTQLIYOR-NZJSOTOFSA-N
MW876.98 g/mol
LogP5.30
Rot. Bonds16

About tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate

tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate (PubChem CID 101385312) has the molecular formula C45H52N2O14S and a molecular weight of 876.98 g/mol. Its IUPAC name is tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate
PubChem CID101385312
Molecular FormulaC45H52N2O14S
Molecular Weight876.98 g/mol
Exact Mass876.31
IUPAC Nametert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate
SMILESCC(=O)OC[C@H]1O[C@H](SC[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H52N2O14S/c1-25(48)55-23-37-39(57-26(2)49)40(58-27(3)50)41(59-28(4)51)43(60-37)62-24-36(29-15-9-8-10-16-29)46-42(53)35(21-38(52)61-45(5,6)7)47-44(54)56-22-34-32-19-13-11-17-30(32)31-18-12-14-20-33(31)34/h8-20,34-37,39-41,43H,21-24H2,1-7H3,(H,46,53)(H,47,54)/t35-,36+,37+,39+,40-,41-,43+/m0/s1
InChIKeyWLZARUWTQLIYOR-NZJSOTOFSA-N
XLogP5.30
TPSA208.16 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.98
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate
CID 102416471
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate
CID 134974672
tert-butyl (3S)-4-[4-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 24813103
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]pentanoate
CID 11050960
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 101008024
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate
CID 11671713
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
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
(2S)-3-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10581717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate?
The IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate (CID 101385312) is tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate is CC(=O)OC[C@H]1O[C@H](SC[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate?
The InChIKey is WLZARUWTQLIYOR-NZJSOTOFSA-N. The full InChI is InChI=1S/C45H52N2O14S/c1-25(48)55-23-37-39(57-26(2)49)40(58-27(3)50)41(59-28(4)51)43(60-37)62-24-36(29-15-9-8-10-16-29)46-42(53)35(21-38(52)61-45(5,6)7)47-44(54)56-22-34-32-19-13-11-17-30(32)31-18-12-14-20-33(31)34/h8-20,34-37,39-41,43H,21-24H2,1-7H3,(H,46,53)(H,47,54)/t35-,36+,37+,39+,40-,41-,43+/m0/s1.
What are the key properties of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate?
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate has a molecular weight of 876.98 g/mol, XLogP of 5.30, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(1S)-1-phenyl-2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]amino]butanoate is sourced from PubChem (CID 101385312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).