2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid

C22H25NO5 — CID 176832271

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
SMILESCCCOC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO5/c1-3-12-27-14(2)20(21(24)25)23-22(26)28-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeySWBIIZWRLYMRAG-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.79
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid (PubChem CID 176832271) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
PubChem CID176832271
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
SMILESCCCOC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO5/c1-3-12-27-14(2)20(21(24)25)23-22(26)28-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeySWBIIZWRLYMRAG-UHFFFAOYSA-N
XLogP3.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 166109625
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxysulfanyloxybutanoic acid
CID 175695247
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methoxybutanoic acid
CID 165447658
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid (CID 176832271) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid is CCCOC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid?
The InChIKey is SWBIIZWRLYMRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-12-27-14(2)20(21(24)25)23-22(26)28-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid is sourced from PubChem (CID 176832271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).