9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate

C31H27NO5 — CID 21055463

IUPAC9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate
SMILESC[C@H](N)C(=O)Oc1ccc(OCc2ccccc2)cc1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H27NO5/c1-20(32)30(33)37-29-16-15-22(35-18-21-9-3-2-4-10-21)17-27(29)31(34)36-19-28-25-13-7-5-11-23(25)24-12-6-8-14-26(24)28/h2-17,20,28H,18-19,32H2,1H3/t20-/m0/s1
InChIKeyTUTYRKHUYAEGMP-FQEVSTJZSA-N
MW493.56 g/mol
LogP5.49
Rot. Bonds8

About 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate

9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate (PubChem CID 21055463) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate
PubChem CID21055463
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate
SMILESC[C@H](N)C(=O)Oc1ccc(OCc2ccccc2)cc1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H27NO5/c1-20(32)30(33)37-29-16-15-22(35-18-21-9-3-2-4-10-21)17-27(29)31(34)36-19-28-25-13-7-5-11-23(25)24-12-6-8-14-26(24)28/h2-17,20,28H,18-19,32H2,1H3/t20-/m0/s1
InChIKeyTUTYRKHUYAEGMP-FQEVSTJZSA-N
XLogP5.49
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-phenylmethoxyphenyl) (2S)-2-aminopropanoate
CID 67767154
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate
CID 69140720
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propyl]carbamate
CID 170835359
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate (CID 21055463) is 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate is C[C@H](N)C(=O)Oc1ccc(OCc2ccccc2)cc1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate?
The InChIKey is TUTYRKHUYAEGMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H27NO5/c1-20(32)30(33)37-29-16-15-22(35-18-21-9-3-2-4-10-21)17-27(29)31(34)36-19-28-25-13-7-5-11-23(25)24-12-6-8-14-26(24)28/h2-17,20,28H,18-19,32H2,1H3/t20-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate?
9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate has a molecular weight of 493.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-[(2S)-2-aminopropanoyl]oxy-5-phenylmethoxybenzoate is sourced from PubChem (CID 21055463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).