4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid

C33H31NO6 — CID 95565900

IUPAC4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
SMILESCOc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C33H31NO6/c1-38-24-16-12-22(13-17-24)32(23-14-18-25(19-15-23)39-20-6-11-31(35)36)34-33(37)40-21-30-28-9-4-2-7-26(28)27-8-3-5-10-29(27)30/h2-5,7-10,12-19,30,32H,6,11,20-21H2,1H3,(H,34,37)(H,35,36)/t32-/m1/s1
InChIKeyATSBBCSRXRUCQF-JGCGQSQUSA-N
MW537.61 g/mol
LogP6.57
Rot. Bonds11

About 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid

4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid (PubChem CID 95565900) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
PubChem CID95565900
Molecular FormulaC33H31NO6
Molecular Weight537.61 g/mol
Exact Mass537.22
IUPAC Name4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
SMILESCOc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C33H31NO6/c1-38-24-16-12-22(13-17-24)32(23-14-18-25(19-15-23)39-20-6-11-31(35)36)34-33(37)40-21-30-28-9-4-2-7-26(28)27-8-3-5-10-29(27)30/h2-5,7-10,12-19,30,32H,6,11,20-21H2,1H3,(H,34,37)(H,35,36)/t32-/m1/s1
InChIKeyATSBBCSRXRUCQF-JGCGQSQUSA-N
XLogP6.57
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 2762365
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
5-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 165476001
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
4-(4-methoxyphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 30390615
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid
CID 155903997

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid (CID 95565900) is 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid is COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid?
The InChIKey is ATSBBCSRXRUCQF-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H31NO6/c1-38-24-16-12-22(13-17-24)32(23-14-18-25(19-15-23)39-20-6-11-31(35)36)34-33(37)40-21-30-28-9-4-2-7-26(28)27-8-3-5-10-29(27)30/h2-5,7-10,12-19,30,32H,6,11,20-21H2,1H3,(H,34,37)(H,35,36)/t32-/m1/s1.
What are the key properties of 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid?
4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid has a molecular weight of 537.61 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 95565900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).