pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate

C27H22N4O2 — CID 102398752

IUPACpyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESC[C@@H](NC[C@H](N=[N+]=[N-])C(=O)Oc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C27H22N4O2/c1-17(18-6-3-2-4-7-18)29-16-23(30-31-28)27(32)33-24-15-13-21-11-10-19-8-5-9-20-12-14-22(24)26(21)25(19)20/h2-15,17,23,29H,16H2,1H3/t17-,23+/m1/s1
InChIKeyPVSVNQMLQGGFNG-HXOBKFHXSA-N
MW434.50 g/mol
LogP6.52
Rot. Bonds7

About pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate

pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate (PubChem CID 102398752) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate.

Molecular Properties

Compound Namepyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
PubChem CID102398752
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Namepyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESC[C@@H](NC[C@H](N=[N+]=[N-])C(=O)Oc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C27H22N4O2/c1-17(18-6-3-2-4-7-18)29-16-23(30-31-28)27(32)33-24-15-13-21-11-10-19-8-5-9-20-12-14-22(24)26(21)25(19)20/h2-15,17,23,29H,16H2,1H3/t17-,23+/m1/s1
InChIKeyPVSVNQMLQGGFNG-HXOBKFHXSA-N
XLogP6.52
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 102398757
(4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 102398759
sodium;hydride;pyren-1-yl butanoate;trichlorocobalt
CID 175280808
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
1-N-[(1S)-1-phenylethyl]butane-1,2-diamine
CID 91219857
ethyl 3-hydroxy-4-(1-phenylethylamino)butanoate
CID 103230788
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane
CID 161203732
phenyl 2-azido-3-phenylpropanoate
CID 75291356
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433

Frequently Asked Questions

What is the IUPAC name of pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate?
The IUPAC name of pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate (CID 102398752) is pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate.
What is the SMILES notation for pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate?
The canonical SMILES for pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate is C[C@@H](NC[C@H](N=[N+]=[N-])C(=O)Oc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1.
What is the InChIKey of pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate?
The InChIKey is PVSVNQMLQGGFNG-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-17(18-6-3-2-4-7-18)29-16-23(30-31-28)27(32)33-24-15-13-21-11-10-19-8-5-9-20-12-14-22(24)26(21)25(19)20/h2-15,17,23,29H,16H2,1H3/t17-,23+/m1/s1.
What are the key properties of pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate?
pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate has a molecular weight of 434.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate is sourced from PubChem (CID 102398752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).