methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate

C16H22N2O4 — CID 163648636

IUPACmethyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate
SMILESCCCCCC(=O)NC(c1ccccc1)[C@@H](N=O)C(=O)OC
InChIInChI=1S/C16H22N2O4/c1-3-4-6-11-13(19)17-14(12-9-7-5-8-10-12)15(18-21)16(20)22-2/h5,7-10,14-15H,3-4,6,11H2,1-2H3,(H,17,19)/t14?,15-/m1/s1
InChIKeyIKIPSCIOEONUII-YSSOQSIOSA-N
MW306.36 g/mol
LogP2.73
Rot. Bonds9

About methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate

methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate (PubChem CID 163648636) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate
PubChem CID163648636
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate
SMILESCCCCCC(=O)NC(c1ccccc1)[C@@H](N=O)C(=O)OC
InChIInChI=1S/C16H22N2O4/c1-3-4-6-11-13(19)17-14(12-9-7-5-8-10-12)15(18-21)16(20)22-2/h5,7-10,14-15H,3-4,6,11H2,1-2H3,(H,17,19)/t14?,15-/m1/s1
InChIKeyIKIPSCIOEONUII-YSSOQSIOSA-N
XLogP2.73
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate?
The IUPAC name of methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate (CID 163648636) is methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate is CCCCCC(=O)NC(c1ccccc1)[C@@H](N=O)C(=O)OC.
What is the InChIKey of methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate?
The InChIKey is IKIPSCIOEONUII-YSSOQSIOSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-4-6-11-13(19)17-14(12-9-7-5-8-10-12)15(18-21)16(20)22-2/h5,7-10,14-15H,3-4,6,11H2,1-2H3,(H,17,19)/t14?,15-/m1/s1.
What are the key properties of methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate?
methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate has a molecular weight of 306.36 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate is sourced from PubChem (CID 163648636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).