[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate

C26H44N2O3 — CID 70294998

IUPAC[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate
SMILESCC(C)CCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H44N2O3/c1-21(2)15-11-8-6-4-3-5-7-9-14-18-23(20-25(28)29)31-26(30)24(27)19-22-16-12-10-13-17-22/h10,12-13,16-17,21,23-24H,3-9,11,14-15,18-20,27H2,1-2H3,(H2,28,29)/t23-,24-/m0/s1
InChIKeyGLOYRTAGLSYCRI-ZEQRLZLVSA-N
MW432.65 g/mol
LogP5.29
Rot. Bonds18

About [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate

[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 70294998) has the molecular formula C26H44N2O3 and a molecular weight of 432.65 g/mol. Its IUPAC name is [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate
PubChem CID70294998
Molecular FormulaC26H44N2O3
Molecular Weight432.65 g/mol
Exact Mass432.34
IUPAC Name[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate
SMILESCC(C)CCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H44N2O3/c1-21(2)15-11-8-6-4-3-5-7-9-14-18-23(20-25(28)29)31-26(30)24(27)19-22-16-12-10-13-17-22/h10,12-13,16-17,21,23-24H,3-9,11,14-15,18-20,27H2,1-2H3,(H2,28,29)/t23-,24-/m0/s1
InChIKeyGLOYRTAGLSYCRI-ZEQRLZLVSA-N
XLogP5.29
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
(2S)-2-amino-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 25140503
(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
CID 67211646
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
[(2S)-1-oxo-1-phosphanyloxypropan-2-yl] (2S)-2-amino-3-phenylpropanoate
CID 130211088
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate
CID 91607863

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate (CID 70294998) is [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate is CC(C)CCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is GLOYRTAGLSYCRI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H44N2O3/c1-21(2)15-11-8-6-4-3-5-7-9-14-18-23(20-25(28)29)31-26(30)24(27)19-22-16-12-10-13-17-22/h10,12-13,16-17,21,23-24H,3-9,11,14-15,18-20,27H2,1-2H3,(H2,28,29)/t23-,24-/m0/s1.
What are the key properties of [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate?
[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 432.65 g/mol, XLogP of 5.29, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 70294998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).