isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate

C18H28N2O3 — CID 89183750

IUPACisocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)[C@@H](N)Cc1ccccc1.N=C=O
InChIInChI=1S/C17H27NO2.CHNO/c1-2-3-4-5-6-10-13-20-17(19)16(18)14-15-11-8-7-9-12-15;2-1-3/h7-9,11-12,16H,2-6,10,13-14,18H2,1H3;2H/t16-;/m0./s1
InChIKeyKSPHHIVDGBKWLF-NTISSMGPSA-N
MW320.43 g/mol
LogP3.36
Rot. Bonds10

About isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate

isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 89183750) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Nameisocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
PubChem CID89183750
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameisocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)[C@@H](N)Cc1ccccc1.N=C=O
InChIInChI=1S/C17H27NO2.CHNO/c1-2-3-4-5-6-10-13-20-17(19)16(18)14-15-11-8-7-9-12-15;2-1-3/h7-9,11-12,16H,2-6,10,13-14,18H2,1H3;2H/t16-;/m0./s1
InChIKeyKSPHHIVDGBKWLF-NTISSMGPSA-N
XLogP3.36
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
octyl 2-amino-3-naphthalen-2-ylpropanoate
CID 166069428
benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 174613463
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate (CID 89183750) is isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate is CCCCCCCCOC(=O)[C@@H](N)Cc1ccccc1.N=C=O.
What is the InChIKey of isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is KSPHHIVDGBKWLF-NTISSMGPSA-N. The full InChI is InChI=1S/C17H27NO2.CHNO/c1-2-3-4-5-6-10-13-20-17(19)16(18)14-15-11-8-7-9-12-15;2-1-3/h7-9,11-12,16H,2-6,10,13-14,18H2,1H3;2H/t16-;/m0./s1.
What are the key properties of isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate?
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 320.43 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 89183750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).