methyl 2-amino-6-phenylhexanoate

C13H19NO2 — CID 76830671

IUPACmethyl 2-amino-6-phenylhexanoate
SMILESCOC(=O)C(N)CCCCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-16-13(15)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10,14H2,1H3
InChIKeyLWLBDBWJFVINJK-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.90
Rot. Bonds6

About methyl 2-amino-6-phenylhexanoate

methyl 2-amino-6-phenylhexanoate (PubChem CID 76830671) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-amino-6-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-phenylhexanoate
PubChem CID76830671
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 2-amino-6-phenylhexanoate
SMILESCOC(=O)C(N)CCCCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-16-13(15)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10,14H2,1H3
InChIKeyLWLBDBWJFVINJK-UHFFFAOYSA-N
XLogP1.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.90
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

methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
methyl 2-fluoro-6-phenylhexanoate
CID 46222020
2-amino-7-phenylheptanoic acid
CID 85132413
methyl 2-amino-5-pyridin-4-ylpentanoate
CID 116851646
methyl 2-amino-5-(3-fluorophenyl)pentanoate
CID 116851642
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
CID 22618877
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
methyl (2S)-2-amino-8-anilino-8-oxooctanoate
CID 140522096
(2S)-2-amino-5-phenylpentanethioic S-acid
CID 57090129

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-phenylhexanoate?
The IUPAC name of methyl 2-amino-6-phenylhexanoate (CID 76830671) is methyl 2-amino-6-phenylhexanoate.
What is the SMILES notation for methyl 2-amino-6-phenylhexanoate?
The canonical SMILES for methyl 2-amino-6-phenylhexanoate is COC(=O)C(N)CCCCc1ccccc1.
What is the InChIKey of methyl 2-amino-6-phenylhexanoate?
The InChIKey is LWLBDBWJFVINJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-16-13(15)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10,14H2,1H3.
What are the key properties of methyl 2-amino-6-phenylhexanoate?
methyl 2-amino-6-phenylhexanoate has a molecular weight of 221.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-phenylhexanoate is sourced from PubChem (CID 76830671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).