prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C38H42N2O11S — CID 122447763

IUPACprop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](CO[C@@H](CNC(C)=O)OC1COC(c2ccccc2)O[C@H]1COC(=O)CS)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H42N2O11S/c1-3-17-45-36(43)31(40-38(44)49-19-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30)20-47-35(18-39-24(2)41)50-32-22-48-37(25-11-5-4-6-12-25)51-33(32)21-46-34(42)23-52/h3-16,30-33,35,37,52H,1,17-23H2,2H3,(H,39,41)(H,40,44)/t31-,32?,33-,35+,37?/m0/s1
InChIKeyJHAFJBNZSRIOMZ-XTALQHKMSA-N
MW734.82 g/mol
LogP4.07
Rot. Bonds17

About prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 122447763) has the molecular formula C38H42N2O11S and a molecular weight of 734.82 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID122447763
Molecular FormulaC38H42N2O11S
Molecular Weight734.82 g/mol
Exact Mass734.25
IUPAC Nameprop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](CO[C@@H](CNC(C)=O)OC1COC(c2ccccc2)O[C@H]1COC(=O)CS)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H42N2O11S/c1-3-17-45-36(43)31(40-38(44)49-19-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30)20-47-35(18-39-24(2)41)50-32-22-48-37(25-11-5-4-6-12-25)51-33(32)21-46-34(42)23-52/h3-16,30-33,35,37,52H,1,17-23H2,2H3,(H,39,41)(H,40,44)/t31-,32?,33-,35+,37?/m0/s1
InChIKeyJHAFJBNZSRIOMZ-XTALQHKMSA-N
XLogP4.07
TPSA156.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.82
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 101235672
prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11989811
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine
CID 91412337
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122447756
[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101202497
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 122447763) is prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@H](CO[C@@H](CNC(C)=O)OC1COC(c2ccccc2)O[C@H]1COC(=O)CS)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is JHAFJBNZSRIOMZ-XTALQHKMSA-N. The full InChI is InChI=1S/C38H42N2O11S/c1-3-17-45-36(43)31(40-38(44)49-19-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30)20-47-35(18-39-24(2)41)50-32-22-48-37(25-11-5-4-6-12-25)51-33(32)21-46-34(42)23-52/h3-16,30-33,35,37,52H,1,17-23H2,2H3,(H,39,41)(H,40,44)/t31-,32?,33-,35+,37?/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 734.82 g/mol, XLogP of 4.07, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 122447763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).