heptyl (2S)-2-amino-4-phenylbutanoate

C17H27NO2 — CID 104983534

IUPACheptyl (2S)-2-amino-4-phenylbutanoate
SMILESCCCCCCCOC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-9-14-20-17(19)16(18)13-12-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14,18H2,1H3/t16-/m0/s1
InChIKeyWRWWFPVSMIAEMH-INIZCTEOSA-N
MW277.41 g/mol
LogP3.46
Rot. Bonds10

About heptyl (2S)-2-amino-4-phenylbutanoate

heptyl (2S)-2-amino-4-phenylbutanoate (PubChem CID 104983534) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is heptyl (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Nameheptyl (2S)-2-amino-4-phenylbutanoate
PubChem CID104983534
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameheptyl (2S)-2-amino-4-phenylbutanoate
SMILESCCCCCCCOC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-9-14-20-17(19)16(18)13-12-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14,18H2,1H3/t16-/m0/s1
InChIKeyWRWWFPVSMIAEMH-INIZCTEOSA-N
XLogP3.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-amino-4-phenylbutanoate
CID 3071082
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
CID 104983520
4-phenylbutyl 2-heptylundecanoate
CID 129279311
pentyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370478
4-phenylbutyl 2-butyloctanoate
CID 129279338
(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one
CID 166946981
3-phenylpropyl 2-heptylundecanoate
CID 129279131
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655

Frequently Asked Questions

What is the IUPAC name of heptyl (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of heptyl (2S)-2-amino-4-phenylbutanoate (CID 104983534) is heptyl (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for heptyl (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for heptyl (2S)-2-amino-4-phenylbutanoate is CCCCCCCOC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of heptyl (2S)-2-amino-4-phenylbutanoate?
The InChIKey is WRWWFPVSMIAEMH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-3-4-5-9-14-20-17(19)16(18)13-12-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14,18H2,1H3/t16-/m0/s1.
What are the key properties of heptyl (2S)-2-amino-4-phenylbutanoate?
heptyl (2S)-2-amino-4-phenylbutanoate has a molecular weight of 277.41 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 104983534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).