3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid

C30H25NO4 — CID 154810049

IUPAC3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H25NO4/c32-29(33)17-15-20-14-16-22(21-8-2-1-3-9-21)28(18-20)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-14,16,18,27H,15,17,19H2,(H,31,34)(H,32,33)
InChIKeyHESWDMKQSYHGBP-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.73
Rot. Bonds7

About 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid

3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid (PubChem CID 154810049) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid
PubChem CID154810049
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H25NO4/c32-29(33)17-15-20-14-16-22(21-8-2-1-3-9-21)28(18-20)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-14,16,18,27H,15,17,19H2,(H,31,34)(H,32,33)
InChIKeyHESWDMKQSYHGBP-UHFFFAOYSA-N
XLogP6.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid
CID 154780161
4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68762660
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
9H-fluoren-9-ylmethyl N-(5-amino-2-hydroxyphenyl)carbamate
CID 130987687
3-(9-amino-9H-fluoren-2-yl)propanoic acid
CID 23227315
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-oxazol-5-yl]propanoic acid
CID 171338405
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid
CID 154810103
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
9H-fluoren-9-ylmethyl N-(2-piperidin-4-ylphenyl)carbamate
CID 131725247

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid?
The IUPAC name of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid (CID 154810049) is 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid?
The canonical SMILES for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid is O=C(O)CCc1ccc(-c2ccccc2)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid?
The InChIKey is HESWDMKQSYHGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO4/c32-29(33)17-15-20-14-16-22(21-8-2-1-3-9-21)28(18-20)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-14,16,18,27H,15,17,19H2,(H,31,34)(H,32,33).
What are the key properties of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid?
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid has a molecular weight of 463.53 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid is sourced from PubChem (CID 154810049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).