ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane

C45H55N3O8 — CID 159284718

IUPACethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane
SMILESC1CCOC1.CC.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H22N2O3.C19H19NO4.C4H8O.C2H6/c1-3-18(19(23)21-2)22-20(24)25-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2-4-5-3-1;1-2/h4-11,17-18H,3,12H2,1-2H3,(H,21,23)(H,22,24);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);1-4H2;1-2H3/t18-;17-;;/m00../s1
InChIKeyKZJCNIAQKAXSGH-HLUWFSQJSA-N
MW765.95 g/mol
LogP8.26
Rot. Bonds10

About ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane

ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane (PubChem CID 159284718) has the molecular formula C45H55N3O8 and a molecular weight of 765.95 g/mol. Its IUPAC name is ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane.

Molecular Properties

Compound Nameethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane
PubChem CID159284718
Molecular FormulaC45H55N3O8
Molecular Weight765.95 g/mol
Exact Mass765.40
IUPAC Nameethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane
SMILESC1CCOC1.CC.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H22N2O3.C19H19NO4.C4H8O.C2H6/c1-3-18(19(23)21-2)22-20(24)25-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2-4-5-3-1;1-2/h4-11,17-18H,3,12H2,1-2H3,(H,21,23)(H,22,24);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);1-4H2;1-2H3/t18-;17-;;/m00../s1
InChIKeyKZJCNIAQKAXSGH-HLUWFSQJSA-N
XLogP8.26
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.95
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
CID 160943823
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R,3S)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178191827
(2R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178198790
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate
CID 158182567
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane?
The IUPAC name of ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane (CID 159284718) is ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane.
What is the SMILES notation for ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane?
The canonical SMILES for ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane is C1CCOC1.CC.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane?
The InChIKey is KZJCNIAQKAXSGH-HLUWFSQJSA-N. The full InChI is InChI=1S/C20H22N2O3.C19H19NO4.C4H8O.C2H6/c1-3-18(19(23)21-2)22-20(24)25-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-2-4-5-3-1;1-2/h4-11,17-18H,3,12H2,1-2H3,(H,21,23)(H,22,24);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);1-4H2;1-2H3/t18-;17-;;/m00../s1.
What are the key properties of ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane?
ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane has a molecular weight of 765.95 g/mol, XLogP of 8.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]carbamate;oxolane is sourced from PubChem (CID 159284718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).