(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid

C25H30N2O5 — CID 146584722

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid
SMILESO=C(N[C@@H](CCCCN1CCOCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H30N2O5/c28-24(29)23(11-5-6-12-27-13-15-31-16-14-27)26-25(30)32-17-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,22-23H,5-6,11-17H2,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyYJJHSMZEMNVWJV-QHCPKHFHSA-N
MW438.52 g/mol
LogP3.48
Rot. Bonds9

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid (PubChem CID 146584722) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid
PubChem CID146584722
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid
SMILESO=C(N[C@@H](CCCCN1CCOCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H30N2O5/c28-24(29)23(11-5-6-12-27-13-15-31-16-14-27)26-25(30)32-17-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,22-23H,5-6,11-17H2,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyYJJHSMZEMNVWJV-QHCPKHFHSA-N
XLogP3.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride
CID 118936218
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid
CID 175464467
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid (CID 146584722) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid is O=C(N[C@@H](CCCCN1CCOCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid?
The InChIKey is YJJHSMZEMNVWJV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N2O5/c28-24(29)23(11-5-6-12-27-13-15-31-16-14-27)26-25(30)32-17-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,22-23H,5-6,11-17H2,(H,26,30)(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid has a molecular weight of 438.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid is sourced from PubChem (CID 146584722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).