heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

C16H26ClNO2 — CID 3071077

IUPACheptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCCCCCCCOC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-2-3-4-5-9-12-19-16(18)15(17)13-14-10-7-6-8-11-14;/h6-8,10-11,15H,2-5,9,12-13,17H2,1H3;1H/t15-;/m0./s1
InChIKeyDWBUUNGHEPWMLR-RSAXXLAASA-N
MW299.84 g/mol
LogP3.49
Rot. Bonds9

About heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 3071077) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nameheptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID3071077
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Nameheptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCCCCCCCOC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-2-3-4-5-9-12-19-16(18)15(17)13-14-10-7-6-8-11-14;/h6-8,10-11,15H,2-5,9,12-13,17H2,1H3;1H/t15-;/m0./s1
InChIKeyDWBUUNGHEPWMLR-RSAXXLAASA-N
XLogP3.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.49
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

L-Phenylalanine
CID 6140
D-Phenylalanine
CID 71567
Dl-Phenylalanine
CID 994
p-Fluorophenylalanine
CID 4654
Endorphenyl
CID 6925665
(S)-2-amino-4-phenylbutanoic acid
CID 2724505
4-fluoro-L-phenylalanine
CID 716312
Homophenylalanine, DL-
CID 102530
Phenylalanine, 4-chloro-, methyl ester
CID 26532
4-Iodo-D-phenylalanine
CID 2733279
3-Fluorophenylalanine
CID 9976
Propionic acid, 3-phenyl-, 2-dimethylaminoethyl ester, hydrochloride
CID 114244

Frequently Asked Questions

What is the IUPAC name of heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 3071077) is heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is CCCCCCCOC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is DWBUUNGHEPWMLR-RSAXXLAASA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-2-3-4-5-9-12-19-16(18)15(17)13-14-10-7-6-8-11-14;/h6-8,10-11,15H,2-5,9,12-13,17H2,1H3;1H/t15-;/m0./s1.
What are the key properties of heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 299.84 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 3071077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).