(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol

C14H20N4O — CID 102463984

IUPAC(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol
SMILESC=CCCNC[C@@H](O)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C14H20N4O/c1-2-3-9-16-11-14(19)13(17-18-15)10-12-7-5-4-6-8-12/h2,4-8,13-14,16,19H,1,3,9-11H2/t13-,14+/m0/s1
InChIKeyDVDIQTAIAGMJHZ-UONOGXRCSA-N
MW260.34 g/mol
LogP2.43
Rot. Bonds9

About (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol

(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol (PubChem CID 102463984) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol
PubChem CID102463984
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol
SMILESC=CCCNC[C@@H](O)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C14H20N4O/c1-2-3-9-16-11-14(19)13(17-18-15)10-12-7-5-4-6-8-12/h2,4-8,13-14,16,19H,1,3,9-11H2/t13-,14+/m0/s1
InChIKeyDVDIQTAIAGMJHZ-UONOGXRCSA-N
XLogP2.43
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66606024
(2-azido-3,3-difluoropropyl)benzene
CID 151138482
(2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 102288817
(2S)-1-phenylhex-5-en-2-ol
CID 102339258
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
CID 59985054
CID 59985054
(2R,3R)-1-phenylhex-5-ene-2,3-diol
CID 15260077
(2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol
CID 45103677
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
CID 57428241
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol (CID 102463984) is (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol is C=CCCNC[C@@H](O)[C@H](Cc1ccccc1)N=[N+]=[N-].
What is the InChIKey of (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol?
The InChIKey is DVDIQTAIAGMJHZ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20N4O/c1-2-3-9-16-11-14(19)13(17-18-15)10-12-7-5-4-6-8-12/h2,4-8,13-14,16,19H,1,3,9-11H2/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol?
(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol has a molecular weight of 260.34 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol is sourced from PubChem (CID 102463984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).