octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate

C27H47NO4 — CID 141438533

IUPACoctadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)N(O)O
InChIInChI=1S/C27H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-32-27(29)26(28(30)31)24-25-21-18-17-19-22-25/h17-19,21-22,26,30-31H,2-16,20,23-24H2,1H3/t26-/m0/s1
InChIKeyWBFXVCRZUZQNAE-SANMLTNESA-N
MW449.68 g/mol
LogP7.48
Rot. Bonds21

About octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate

octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate (PubChem CID 141438533) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameoctadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
PubChem CID141438533
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Nameoctadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)N(O)O
InChIInChI=1S/C27H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-32-27(29)26(28(30)31)24-25-21-18-17-19-22-25/h17-19,21-22,26,30-31H,2-16,20,23-24H2,1H3/t26-/m0/s1
InChIKeyWBFXVCRZUZQNAE-SANMLTNESA-N
XLogP7.48
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
dihexyl 2-benzylbutanedioate
CID 71443446
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
dihexyl 2-phenylpropanedioate
CID 19931020

Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate?
The IUPAC name of octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate (CID 141438533) is octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate.
What is the SMILES notation for octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate?
The canonical SMILES for octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)N(O)O.
What is the InChIKey of octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate?
The InChIKey is WBFXVCRZUZQNAE-SANMLTNESA-N. The full InChI is InChI=1S/C27H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-32-27(29)26(28(30)31)24-25-21-18-17-19-22-25/h17-19,21-22,26,30-31H,2-16,20,23-24H2,1H3/t26-/m0/s1.
What are the key properties of octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate?
octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate has a molecular weight of 449.68 g/mol, XLogP of 7.48, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate is sourced from PubChem (CID 141438533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).