3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C28H22BrNO4 — CID 155896697

IUPAC3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc2cc(Br)ccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22BrNO4/c29-20-12-11-18-13-17(9-10-19(18)15-20)14-26(27(31)32)30-28(33)34-16-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-13,15,25-26H,14,16H2,(H,30,33)(H,31,32)
InChIKeyFRBVNTWJRAQKQX-UHFFFAOYSA-N
MW516.39 g/mol
LogP6.14
Rot. Bonds6

About 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 155896697) has the molecular formula C28H22BrNO4 and a molecular weight of 516.39 g/mol. Its IUPAC name is 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID155896697
Molecular FormulaC28H22BrNO4
Molecular Weight516.39 g/mol
Exact Mass515.07
IUPAC Name3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc2cc(Br)ccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22BrNO4/c29-20-12-11-18-13-17(9-10-19(18)15-20)14-26(27(31)32)30-28(33)34-16-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-13,15,25-26H,14,16H2,(H,30,33)(H,31,32)
InChIKeyFRBVNTWJRAQKQX-UHFFFAOYSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
3-(2,5-dibromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882250
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-6-yl)propanoic acid
CID 103694695
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid
CID 177277351
CID 175564084
CID 175564084
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882375
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 155896697) is 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc2cc(Br)ccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is FRBVNTWJRAQKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO4/c29-20-12-11-18-13-17(9-10-19(18)15-20)14-26(27(31)32)30-28(33)34-16-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-13,15,25-26H,14,16H2,(H,30,33)(H,31,32).
What are the key properties of 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 516.39 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 155896697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).