prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C35H40N2O13 — CID 122447756

IUPACprop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](COC(O)[C@]1(NC(C)=O)C(COC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H40N2O13/c1-6-15-45-32(42)29(36-34(44)48-16-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27)18-47-33(43)35(37-19(2)38)28(17-46-20(3)39)30(49-21(4)40)31(35)50-22(5)41/h6-14,27-31,33,43H,1,15-18H2,2-5H3,(H,36,44)(H,37,38)/t28?,29-,30+,31?,33?,35-/m0/s1
InChIKeyMRNJXVYMBVMEIR-VOKPUIQBSA-N
MW696.71 g/mol
LogP1.89
Rot. Bonds15

About prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 122447756) has the molecular formula C35H40N2O13 and a molecular weight of 696.71 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID122447756
Molecular FormulaC35H40N2O13
Molecular Weight696.71 g/mol
Exact Mass696.25
IUPAC Nameprop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](COC(O)[C@]1(NC(C)=O)C(COC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H40N2O13/c1-6-15-45-32(42)29(36-34(44)48-16-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27)18-47-33(43)35(37-19(2)38)28(17-46-20(3)39)30(49-21(4)40)31(35)50-22(5)41/h6-14,27-31,33,43H,1,15-18H2,2-5H3,(H,36,44)(H,37,38)/t28?,29-,30+,31?,33?,35-/m0/s1
InChIKeyMRNJXVYMBVMEIR-VOKPUIQBSA-N
XLogP1.89
TPSA202.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

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
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
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
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-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 122447756) is prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@H](COC(O)[C@]1(NC(C)=O)C(COC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is MRNJXVYMBVMEIR-VOKPUIQBSA-N. The full InChI is InChI=1S/C35H40N2O13/c1-6-15-45-32(42)29(36-34(44)48-16-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27)18-47-33(43)35(37-19(2)38)28(17-46-20(3)39)30(49-21(4)40)31(35)50-22(5)41/h6-14,27-31,33,43H,1,15-18H2,2-5H3,(H,36,44)(H,37,38)/t28?,29-,30+,31?,33?,35-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 696.71 g/mol, XLogP of 1.89, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[[(1S,3R)-1-acetamido-2,3-diacetyloxy-4-(acetyloxymethyl)cyclobutyl]-hydroxymethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 122447756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).