2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid

C32H34N2O8 — CID 155695418

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid
SMILESCOc1cc(CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1C(=O)NOC1CCCCO1
InChIInChI=1S/C32H34N2O8/c1-39-28-18-20(13-15-25(28)30(35)34-42-29-12-6-7-17-40-29)14-16-27(31(36)37)33-32(38)41-19-26-23-10-4-2-8-21(23)22-9-3-5-11-24(22)26/h2-5,8-11,13,15,18,26-27,29H,6-7,12,14,16-17,19H2,1H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyQNGWZPVZGUHBQW-UHFFFAOYSA-N
MW574.63 g/mol
LogP4.81
Rot. Bonds11

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid (PubChem CID 155695418) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid
PubChem CID155695418
Molecular FormulaC32H34N2O8
Molecular Weight574.63 g/mol
Exact Mass574.23
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid
SMILESCOc1cc(CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1C(=O)NOC1CCCCO1
InChIInChI=1S/C32H34N2O8/c1-39-28-18-20(13-15-25(28)30(35)34-42-29-12-6-7-17-40-29)14-16-27(31(36)37)33-32(38)41-19-26-23-10-4-2-8-21(23)22-9-3-5-11-24(22)26/h2-5,8-11,13,15,18,26-27,29H,6-7,12,14,16-17,19H2,1H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyQNGWZPVZGUHBQW-UHFFFAOYSA-N
XLogP4.81
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-2-(oxan-2-yloxy)propoxy]propanoic acid
CID 146471565
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
CID 171702971
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid
CID 171702895
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-oxolan-2-yl]propanoic acid
CID 165445682
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 156691385

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid (CID 155695418) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid is COc1cc(CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1C(=O)NOC1CCCCO1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid?
The InChIKey is QNGWZPVZGUHBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8/c1-39-28-18-20(13-15-25(28)30(35)34-42-29-12-6-7-17-40-29)14-16-27(31(36)37)33-32(38)41-19-26-23-10-4-2-8-21(23)22-9-3-5-11-24(22)26/h2-5,8-11,13,15,18,26-27,29H,6-7,12,14,16-17,19H2,1H3,(H,33,38)(H,34,35)(H,36,37).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid has a molecular weight of 574.63 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-methoxy-4-(oxan-2-yloxycarbamoyl)phenyl]butanoic acid is sourced from PubChem (CID 155695418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).