(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C26H24BrNO4 — CID 154726576

IUPAC(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESO=C(N[C@@H](CCCc1cccc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24BrNO4/c27-18-9-5-7-17(15-18)8-6-14-24(25(29)30)28-26(31)32-16-23-21-12-3-1-10-19(21)20-11-2-4-13-22(20)23/h1-5,7,9-13,15,23-24H,6,8,14,16H2,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyHMOHFYIEVRCDDR-DEOSSOPVSA-N
MW494.39 g/mol
LogP5.76
Rot. Bonds8

About (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 154726576) has the molecular formula C26H24BrNO4 and a molecular weight of 494.39 g/mol. Its IUPAC name is (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID154726576
Molecular FormulaC26H24BrNO4
Molecular Weight494.39 g/mol
Exact Mass493.09
IUPAC Name(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESO=C(N[C@@H](CCCc1cccc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24BrNO4/c27-18-9-5-7-17(15-18)8-6-14-24(25(29)30)28-26(31)32-16-23-21-12-3-1-10-19(21)20-11-2-4-13-22(20)23/h1-5,7,9-13,15,23-24H,6,8,14,16H2,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyHMOHFYIEVRCDDR-DEOSSOPVSA-N
XLogP5.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid
CID 154726742
CID 155890095
CID 155890095
CID 155889976
CID 155889976
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
CID 171702896
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 118936086
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
CID 171702971

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 154726576) is (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is O=C(N[C@@H](CCCc1cccc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is HMOHFYIEVRCDDR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24BrNO4/c27-18-9-5-7-17(15-18)8-6-14-24(25(29)30)28-26(31)32-16-23-21-12-3-1-10-19(21)20-11-2-4-13-22(20)23/h1-5,7,9-13,15,23-24H,6,8,14,16H2,(H,28,31)(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 494.39 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 154726576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).