(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid

C28H29N3O8S — CID 122581392

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
SMILESO=C(NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)OCc1ccccc1
InChIInChI=1S/C28H29N3O8S/c32-26(29-14-15-30-27(33)38-16-19-8-2-1-3-9-19)25(18-40(35,36)37)31-28(34)39-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,29,32)(H,30,33)(H,31,34)(H,35,36,37)/t25-/m0/s1
InChIKeyPIGGVGXYTQZZEC-VWLOTQADSA-N
MW567.62 g/mol
LogP2.82
Rot. Bonds11

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid (PubChem CID 122581392) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
PubChem CID122581392
Molecular FormulaC28H29N3O8S
Molecular Weight567.62 g/mol
Exact Mass567.17
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
SMILESO=C(NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)OCc1ccccc1
InChIInChI=1S/C28H29N3O8S/c32-26(29-14-15-30-27(33)38-16-19-8-2-1-3-9-19)25(18-40(35,36)37)31-28(34)39-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,29,32)(H,30,33)(H,31,34)(H,35,36,37)/t25-/m0/s1
InChIKeyPIGGVGXYTQZZEC-VWLOTQADSA-N
XLogP2.82
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid with MolForge

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Related Compounds

potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate
CID 160849428
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480433
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480446
benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
CID 57268577
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503
[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
CID 154451109
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
tert-butyl (2R,4S)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]octanoate
CID 175983364

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid (CID 122581392) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid is O=C(NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)OCc1ccccc1.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid?
The InChIKey is PIGGVGXYTQZZEC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N3O8S/c32-26(29-14-15-30-27(33)38-16-19-8-2-1-3-9-19)25(18-40(35,36)37)31-28(34)39-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,29,32)(H,30,33)(H,31,34)(H,35,36,37)/t25-/m0/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid has a molecular weight of 567.62 g/mol, XLogP of 2.82, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 122581392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).