sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate

C24H20NNaO8S — CID 91884902

IUPACsodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
SMILESO=C(N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-])OCC1c2ccccc2-c2ccccc21.[Na+]
InChIInChI=1S/C24H21NO8S.Na/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H,29,30,31);/q;+1/p-1/t22-;/m0./s1
InChIKeyWSZCHQPWBPMXJT-FTBISJDPSA-M
MW505.48 g/mol
LogP-0.93
Rot. Bonds8

About sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate

sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate (PubChem CID 91884902) has the molecular formula C24H20NNaO8S and a molecular weight of 505.48 g/mol. Its IUPAC name is sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
PubChem CID91884902
Molecular FormulaC24H20NNaO8S
Molecular Weight505.48 g/mol
Exact Mass505.08
IUPAC Namesodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
SMILESO=C(N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-])OCC1c2ccccc2-c2ccccc21.[Na+]
InChIInChI=1S/C24H21NO8S.Na/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H,29,30,31);/q;+1/p-1/t22-;/m0./s1
InChIKeyWSZCHQPWBPMXJT-FTBISJDPSA-M
XLogP-0.93
TPSA142.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7010380
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
(2S)-3-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7020436
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
(2R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 6921835
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 7021126
disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate
CID 91825812
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate?
The IUPAC name of sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate (CID 91884902) is sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate.
What is the SMILES notation for sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate?
The canonical SMILES for sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate is O=C(N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-])OCC1c2ccccc2-c2ccccc21.[Na+].
What is the InChIKey of sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate?
The InChIKey is WSZCHQPWBPMXJT-FTBISJDPSA-M. The full InChI is InChI=1S/C24H21NO8S.Na/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H,29,30,31);/q;+1/p-1/t22-;/m0./s1.
What are the key properties of sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate?
sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate has a molecular weight of 505.48 g/mol, XLogP of -0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate is sourced from PubChem (CID 91884902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).