3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid

C26H29N3O6 — CID 155248442

IUPAC3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1
InChIInChI=1S/C26H29N3O6/c30-23(28-22(14-24(31)32)25(33)29-12-6-1-7-13-29)15-27-26(34)35-16-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,21-22H,1,6-7,12-16H2,(H,27,34)(H,28,30)(H,31,32)
InChIKeyFQXCFKHQCPCJSV-UHFFFAOYSA-N
MW479.53 g/mol
LogP2.50
Rot. Bonds8

About 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid

3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid (PubChem CID 155248442) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
PubChem CID155248442
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1
InChIInChI=1S/C26H29N3O6/c30-23(28-22(14-24(31)32)25(33)29-12-6-1-7-13-29)15-27-26(34)35-16-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,21-22H,1,6-7,12-16H2,(H,27,34)(H,28,30)(H,31,32)
InChIKeyFQXCFKHQCPCJSV-UHFFFAOYSA-N
XLogP2.50
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol
CID 160719751
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 176519040
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 178191626
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
9H-fluoren-9-ylmethyl N-[2-(cycloheptylamino)-2-oxoethyl]carbamate
CID 170794400

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The IUPAC name of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid (CID 155248442) is 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The canonical SMILES for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid is O=C(O)CC(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1.
What is the InChIKey of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The InChIKey is FQXCFKHQCPCJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c30-23(28-22(14-24(31)32)25(33)29-12-6-1-7-13-29)15-27-26(34)35-16-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,21-22H,1,6-7,12-16H2,(H,27,34)(H,28,30)(H,31,32).
What are the key properties of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid has a molecular weight of 479.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 155248442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).