3-methoxypropyl (2S)-2-amino-4-phenylbutanoate

C14H21NO3 — CID 104983520

IUPAC3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
SMILESCOCCCOC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C14H21NO3/c1-17-10-5-11-18-14(16)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,15H2,1H3/t13-/m0/s1
InChIKeyIJPFHSDFBAAHHF-ZDUSSCGKSA-N
MW251.33 g/mol
LogP1.53
Rot. Bonds8

About 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate

3-methoxypropyl (2S)-2-amino-4-phenylbutanoate (PubChem CID 104983520) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Name3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
PubChem CID104983520
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
SMILESCOCCCOC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C14H21NO3/c1-17-10-5-11-18-14(16)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,15H2,1H3/t13-/m0/s1
InChIKeyIJPFHSDFBAAHHF-ZDUSSCGKSA-N
XLogP1.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.53
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

3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
3-amino-1-methoxy-7-phenylheptan-4-one
CID 116567219
benzyl 2-amino-4-methoxybutanoate
CID 62479875
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
2-amino-N-benzyl-5-methoxypentanamide
CID 81081027
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate (CID 104983520) is 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate is COCCCOC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate?
The InChIKey is IJPFHSDFBAAHHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3/c1-17-10-5-11-18-14(16)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,15H2,1H3/t13-/m0/s1.
What are the key properties of 3-methoxypropyl (2S)-2-amino-4-phenylbutanoate?
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate has a molecular weight of 251.33 g/mol, XLogP of 1.53, 8 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-4-phenylbutanoate is sourced from PubChem (CID 104983520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).