(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C30H23F2NO4 — CID 168915558

IUPAC(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cc(F)cc(F)c2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H23F2NO4/c31-21-14-20(15-22(32)16-21)19-11-9-18(10-12-19)13-28(29(34)35)33-30(36)37-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-12,14-16,27-28H,13,17H2,(H,33,36)(H,34,35)/t28-/m0/s1
InChIKeyMRUIUZKMXRCZRI-NDEPHWFRSA-N
MW499.51 g/mol
LogP6.17
Rot. Bonds7

About (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 168915558) has the molecular formula C30H23F2NO4 and a molecular weight of 499.51 g/mol. Its IUPAC name is (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID168915558
Molecular FormulaC30H23F2NO4
Molecular Weight499.51 g/mol
Exact Mass499.16
IUPAC Name(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cc(F)cc(F)c2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H23F2NO4/c31-21-14-20(15-22(32)16-21)19-11-9-18(10-12-19)13-28(29(34)35)33-30(36)37-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-12,14-16,27-28H,13,17H2,(H,33,36)(H,34,35)/t28-/m0/s1
InChIKeyMRUIUZKMXRCZRI-NDEPHWFRSA-N
XLogP6.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
CID 175564084
CID 175564084
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 137460121
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]propanoic acid
CID 172529810
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 168915558) is (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cc(F)cc(F)c2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is MRUIUZKMXRCZRI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H23F2NO4/c31-21-14-20(15-22(32)16-21)19-11-9-18(10-12-19)13-28(29(34)35)33-30(36)37-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-12,14-16,27-28H,13,17H2,(H,33,36)(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 499.51 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 168915558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).