3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid

C25H23NO4 — CID 53394977

IUPAC3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
SMILESCOC(=O)N(C(CC(=O)O)Cc1ccccc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c1-30-25(29)26(18(16-23(27)28)15-17-9-3-2-4-10-17)24-21-13-7-5-11-19(21)20-12-6-8-14-22(20)24/h2-14,18,24H,15-16H2,1H3,(H,27,28)
InChIKeyQGIIVADDRVKKQC-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.91
Rot. Bonds6

About 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid

3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid (PubChem CID 53394977) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
PubChem CID53394977
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
SMILESCOC(=O)N(C(CC(=O)O)Cc1ccccc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c1-30-25(29)26(18(16-23(27)28)15-17-9-3-2-4-10-17)24-21-13-7-5-11-19(21)20-12-6-8-14-22(20)24/h2-14,18,24H,15-16H2,1H3,(H,27,28)
InChIKeyQGIIVADDRVKKQC-UHFFFAOYSA-N
XLogP4.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
CID 69135813
(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid
CID 44593788
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 68886027
4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
CID 146596692
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 99909243
methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate
CID 87088133
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-phenylpentanoic acid
CID 177277596
3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 87693964
(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
CID 99909238

Frequently Asked Questions

What is the IUPAC name of 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid (CID 53394977) is 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid is COC(=O)N(C(CC(=O)O)Cc1ccccc1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is QGIIVADDRVKKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-30-25(29)26(18(16-23(27)28)15-17-9-3-2-4-10-17)24-21-13-7-5-11-19(21)20-12-6-8-14-22(20)24/h2-14,18,24H,15-16H2,1H3,(H,27,28).
What are the key properties of 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid?
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 53394977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).