3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid

C29H31NO4 — CID 165479101

IUPAC3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(CN(CCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H31NO4/c1-29(2,3)21-14-12-20(13-15-21)18-30(17-16-27(31)32)28(33)34-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26H,16-19H2,1-3H3,(H,31,32)
InChIKeyVUEFJBGZFJVXDF-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.21
Rot. Bonds7

About 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid

3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid (PubChem CID 165479101) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
PubChem CID165479101
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(CN(CCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H31NO4/c1-29(2,3)21-14-12-20(13-15-21)18-30(17-16-27(31)32)28(33)34-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26H,16-19H2,1-3H3,(H,31,32)
InChIKeyVUEFJBGZFJVXDF-UHFFFAOYSA-N
XLogP6.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid
CID 165469984
N-[2-(4-aminophenyl)ethyl]-N-[(4-aminophenyl)methyl]acetamide;9H-fluoren-9-ylmethyl N-[2-(4-aminophenyl)ethyl]-N-[(4-aminophenyl)methyl]carbamate
CID 162190536
3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid
CID 71106297
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]acetic acid
CID 10836802
2-[9H-fluoren-9-ylmethoxycarbonyl(2-phenylmethoxyethyl)amino]acetic acid
CID 101481949
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 165457398
2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(methylamino)ethoxy]ethyl]amino]acetic acid
CID 156691934
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844
2-[9H-fluoren-9-ylmethoxycarbonyl(pentyl)amino]acetic acid
CID 125449008

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid (CID 165479101) is 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid is CC(C)(C)c1ccc(CN(CCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is VUEFJBGZFJVXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-29(2,3)21-14-12-20(13-15-21)18-30(17-16-27(31)32)28(33)34-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26H,16-19H2,1-3H3,(H,31,32).
What are the key properties of 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 457.57 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 165479101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).