2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid

C28H36N2O5S — CID 113236052

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid
SMILESCC(C)CN1CCOC(CSCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1
InChIInChI=1S/C28H36N2O5S/c1-19(2)15-30-12-13-34-20(16-30)18-36-14-11-26(27(31)32)29-28(33)35-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,19-20,25-26H,11-18H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyFZICDQXJVRYSNK-UHFFFAOYSA-N
MW512.67 g/mol
LogP4.46
Rot. Bonds11

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid (PubChem CID 113236052) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid
PubChem CID113236052
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid
SMILESCC(C)CN1CCOC(CSCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1
InChIInChI=1S/C28H36N2O5S/c1-19(2)15-30-12-13-34-20(16-30)18-36-14-11-26(27(31)32)29-28(33)35-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,19-20,25-26H,11-18H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyFZICDQXJVRYSNK-UHFFFAOYSA-N
XLogP4.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid
CID 146584722
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-oxolan-2-yl]propanoic acid
CID 165445682
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 103775182
(2S)-4-cyclopentyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 169025300
5-(2-cyclopropylpropan-2-ylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 10671264
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 54566999
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,7,7-trimethyloctanoic acid
CID 170881764
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
CID 104807966
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid (CID 113236052) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid is CC(C)CN1CCOC(CSCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is FZICDQXJVRYSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-19(2)15-30-12-13-34-20(16-30)18-36-14-11-26(27(31)32)29-28(33)35-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,19-20,25-26H,11-18H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 512.67 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 113236052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).