[4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate

C29H33N2O8P — CID 71615230

IUPAC[4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C29H33N2O8P/c1-31(2,3)16-17-38-40(35,36)39-21-14-12-20(13-15-21)18-27(28(32)33)30-29(34)37-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H2-,30,32,33,34,35,36)/t27-/m0/s1
InChIKeyQNUSRSZRDWEDGF-MHZLTWQESA-N
MW568.56 g/mol
LogP3.79
Rot. Bonds12

About [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate

[4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 71615230) has the molecular formula C29H33N2O8P and a molecular weight of 568.56 g/mol. Its IUPAC name is [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID71615230
Molecular FormulaC29H33N2O8P
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Name[4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C29H33N2O8P/c1-31(2,3)16-17-38-40(35,36)39-21-14-12-20(13-15-21)18-27(28(32)33)30-29(34)37-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H2-,30,32,33,34,35,36)/t27-/m0/s1
InChIKeyQNUSRSZRDWEDGF-MHZLTWQESA-N
XLogP3.79
TPSA134.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2756113
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
CID 175564084
CID 175564084
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 53487140
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[hydroxy(phenylmethoxy)phosphoryl]phenyl]propanoic acid
CID 139211124
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 71615230) is [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QNUSRSZRDWEDGF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N2O8P/c1-31(2,3)16-17-38-40(35,36)39-21-14-12-20(13-15-21)18-27(28(32)33)30-29(34)37-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H2-,30,32,33,34,35,36)/t27-/m0/s1.
What are the key properties of [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate?
[4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 568.56 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 71615230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).