(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid

C28H28N2O5 — CID 163207445

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H28N2O5/c31-27(32)26(17-19-9-11-20(12-10-19)30-13-15-34-16-14-30)29-28(33)35-18-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-12,25-26H,13-18H2,(H,29,33)(H,31,32)/t26-/m1/s1
InChIKeyCOLIMDRKWIEWEU-AREMUKBSSA-N
MW472.54 g/mol
LogP4.06
Rot. Bonds7

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid (PubChem CID 163207445) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
PubChem CID163207445
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H28N2O5/c31-27(32)26(17-19-9-11-20(12-10-19)30-13-15-34-16-14-30)29-28(33)35-18-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-12,25-26H,13-18H2,(H,29,33)(H,31,32)/t26-/m1/s1
InChIKeyCOLIMDRKWIEWEU-AREMUKBSSA-N
XLogP4.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451437
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-morpholin-4-yl-3-pyridinyl)propanoic acid
CID 170882100
3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882897
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)propanoic acid
CID 170881985
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
CID 175564084
CID 175564084
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-morpholin-4-ylphenyl)propanoic acid
CID 170883114
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid
CID 146591605
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid
CID 177277546
3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882898
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid (CID 163207445) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid is O=C(N[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid?
The InChIKey is COLIMDRKWIEWEU-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28N2O5/c31-27(32)26(17-19-9-11-20(12-10-19)30-13-15-34-16-14-30)29-28(33)35-18-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-12,25-26H,13-18H2,(H,29,33)(H,31,32)/t26-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid has a molecular weight of 472.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 163207445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).