(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid

C31H25NO5Se — CID 172994725

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid
SMILESO=C(N[C@H](C[Se]C1c2ccccc2Oc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H25NO5Se/c33-30(34)26(18-38-29-23-13-5-7-15-27(23)37-28-16-8-6-14-24(28)29)32-31(35)36-17-25-21-11-3-1-9-19(21)20-10-2-4-12-22(20)25/h1-16,25-26,29H,17-18H2,(H,32,35)(H,33,34)/t26-/m1/s1
InChIKeyPDQWNIOBRRROLD-AREMUKBSSA-N
MW570.50 g/mol
LogP6.00
Rot. Bonds7

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid (PubChem CID 172994725) has the molecular formula C31H25NO5Se and a molecular weight of 570.50 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid
PubChem CID172994725
Molecular FormulaC31H25NO5Se
Molecular Weight570.50 g/mol
Exact Mass571.09
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid
SMILESO=C(N[C@H](C[Se]C1c2ccccc2Oc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H25NO5Se/c33-30(34)26(18-38-29-23-13-5-7-15-27(23)37-28-16-8-6-14-24(28)29)32-31(35)36-17-25-21-11-3-1-9-19(21)20-10-2-4-12-22(20)25/h1-16,25-26,29H,17-18H2,(H,32,35)(H,33,34)/t26-/m1/s1
InChIKeyPDQWNIOBRRROLD-AREMUKBSSA-N
XLogP6.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid (CID 172994725) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid is O=C(N[C@H](C[Se]C1c2ccccc2Oc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid?
The InChIKey is PDQWNIOBRRROLD-AREMUKBSSA-N. The full InChI is InChI=1S/C31H25NO5Se/c33-30(34)26(18-38-29-23-13-5-7-15-27(23)37-28-16-8-6-14-24(28)29)32-31(35)36-17-25-21-11-3-1-9-19(21)20-10-2-4-12-22(20)25/h1-16,25-26,29H,17-18H2,(H,32,35)(H,33,34)/t26-/m1/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid has a molecular weight of 570.50 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylselanyl)propanoic acid is sourced from PubChem (CID 172994725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).