(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C25H22ClNO5 — CID 172894328

IUPAC(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@H](CCOc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22ClNO5/c26-16-9-11-17(12-10-16)31-14-13-23(24(28)29)27-25(30)32-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-15H2,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyNIXDWAKSHLBLOV-HSZRJFAPSA-N
MW451.91 g/mol
LogP5.10
Rot. Bonds8

About (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 172894328) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID172894328
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@H](CCOc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22ClNO5/c26-16-9-11-17(12-10-16)31-14-13-23(24(28)29)27-25(30)32-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-15H2,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyNIXDWAKSHLBLOV-HSZRJFAPSA-N
XLogP5.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-4-cyclopentyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 169025300
(2S)-3-(4-chloro-N-methylanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172530118
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 113236041
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 154607537
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 172894328) is (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is O=C(N[C@H](CCOc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is NIXDWAKSHLBLOV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClNO5/c26-16-9-11-17(12-10-16)31-14-13-23(24(28)29)27-25(30)32-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-15H2,(H,27,30)(H,28,29)/t23-/m1/s1.
What are the key properties of (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 451.91 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 172894328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).