3-methoxypropyl (2S)-2-amino-3-phenylpropanoate

C13H19NO3 — CID 61278803

IUPAC3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
SMILESCOCCCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H19NO3/c1-16-8-5-9-17-13(15)12(14)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3/t12-/m0/s1
InChIKeyXJINOFHNBICLDD-LBPRGKRZSA-N
MW237.30 g/mol
LogP1.14
Rot. Bonds7

About 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate

3-methoxypropyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 61278803) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
PubChem CID61278803
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
SMILESCOCCCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H19NO3/c1-16-8-5-9-17-13(15)12(14)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3/t12-/m0/s1
InChIKeyXJINOFHNBICLDD-LBPRGKRZSA-N
XLogP1.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
CID 104983520
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
3-(2-methoxyethoxy)propyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 103403094
3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141103921

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate (CID 61278803) is 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate is COCCCOC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is XJINOFHNBICLDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-16-8-5-9-17-13(15)12(14)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3/t12-/m0/s1.
What are the key properties of 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate?
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 237.30 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 61278803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).