sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate

C19H18NNaO8S — CID 138114573

IUPACsodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
SMILESCC(OS(=O)(=O)[O-])C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.[Na+]
InChIInChI=1S/C19H19NO8S.Na/c1-11(28-29(24,25)26)17(18(21)22)20-19(23)27-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17H,10H2,1H3,(H,20,23)(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyDUUMOTOMYSLKCC-UHFFFAOYSA-M
MW443.41 g/mol
LogP-1.15
Rot. Bonds7

About sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate

sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate (PubChem CID 138114573) has the molecular formula C19H18NNaO8S and a molecular weight of 443.41 g/mol. Its IUPAC name is sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate.

Molecular Properties

Compound Namesodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
PubChem CID138114573
Molecular FormulaC19H18NNaO8S
Molecular Weight443.41 g/mol
Exact Mass443.07
IUPAC Namesodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
SMILESCC(OS(=O)(=O)[O-])C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.[Na+]
InChIInChI=1S/C19H19NO8S.Na/c1-11(28-29(24,25)26)17(18(21)22)20-19(23)27-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17H,10H2,1H3,(H,20,23)(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyDUUMOTOMYSLKCC-UHFFFAOYSA-M
XLogP-1.15
TPSA142.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxysulfanyloxybutanoic acid
CID 175695247
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 176832271
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 166109625
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid
CID 135021468

Frequently Asked Questions

What is the IUPAC name of sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate?
The IUPAC name of sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate (CID 138114573) is sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate.
What is the SMILES notation for sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate?
The canonical SMILES for sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate is CC(OS(=O)(=O)[O-])C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.[Na+].
What is the InChIKey of sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate?
The InChIKey is DUUMOTOMYSLKCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19NO8S.Na/c1-11(28-29(24,25)26)17(18(21)22)20-19(23)27-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17H,10H2,1H3,(H,20,23)(H,21,22)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate?
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate has a molecular weight of 443.41 g/mol, XLogP of -1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate is sourced from PubChem (CID 138114573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).