3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H24BrNO5 — CID 170882811

IUPAC3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCc1cc(Br)c(O)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C26H24BrNO5/c1-2-15-11-16(24(29)22(27)12-15)13-23(25(30)31)28-26(32)33-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-12,21,23,29H,2,13-14H2,1H3,(H,28,32)(H,30,31)
InChIKeyPWNCSUHFYHCHSM-UHFFFAOYSA-N
MW510.38 g/mol
LogP5.25
Rot. Bonds7

About 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882811) has the molecular formula C26H24BrNO5 and a molecular weight of 510.38 g/mol. Its IUPAC name is 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882811
Molecular FormulaC26H24BrNO5
Molecular Weight510.38 g/mol
Exact Mass509.08
IUPAC Name3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCc1cc(Br)c(O)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C26H24BrNO5/c1-2-15-11-16(24(29)22(27)12-15)13-23(25(30)31)28-26(32)33-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-12,21,23,29H,2,13-14H2,1H3,(H,28,32)(H,30,31)
InChIKeyPWNCSUHFYHCHSM-UHFFFAOYSA-N
XLogP5.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882815
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
3-(2,5-dibromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882250
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
CID 170882455
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 170882262
3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882241
3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155896697
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882811) is 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCc1cc(Br)c(O)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.
What is the InChIKey of 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is PWNCSUHFYHCHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO5/c1-2-15-11-16(24(29)22(27)12-15)13-23(25(30)31)28-26(32)33-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-12,21,23,29H,2,13-14H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 510.38 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).