2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine

C41H47N3O7 — CID 160943823

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
SMILESCCC(=O)C(CC)NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CN
InChIInChI=1S/C21H23NO3.C19H19NO4.CH5N/c1-3-19(20(23)4-2)22-21(24)25-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18;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/h5-12,18-19H,3-4,13H2,1-2H3,(H,22,24);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);2H2,1H3
InChIKeySUVUVYGZXLULLO-UHFFFAOYSA-N
MW693.84 g/mol
LogP7.25
Rot. Bonds11

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine

2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine (PubChem CID 160943823) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
PubChem CID160943823
Molecular FormulaC41H47N3O7
Molecular Weight693.84 g/mol
Exact Mass693.34
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
SMILESCCC(=O)C(CC)NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CN
InChIInChI=1S/C21H23NO3.C19H19NO4.CH5N/c1-3-19(20(23)4-2)22-21(24)25-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18;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/h5-12,18-19H,3-4,13H2,1-2H3,(H,22,24);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);2H2,1H3
InChIKeySUVUVYGZXLULLO-UHFFFAOYSA-N
XLogP7.25
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
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
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine (CID 160943823) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine is CCC(=O)C(CC)NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CN.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine?
The InChIKey is SUVUVYGZXLULLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.C19H19NO4.CH5N/c1-3-19(20(23)4-2)22-21(24)25-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18;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/h5-12,18-19H,3-4,13H2,1-2H3,(H,22,24);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);2H2,1H3.
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine?
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine has a molecular weight of 693.84 g/mol, XLogP of 7.25, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine is sourced from PubChem (CID 160943823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).