[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate

C16H25NO4 — CID 121462710

IUPAC[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate
SMILESCCCOC[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1
InChIInChI=1S/C16H25NO4/c1-4-10-19-11-15(21-16(18)12(2)17)13(3)20-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11,17H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyZNJJUMZSJMJYIO-KCQAQPDRSA-N
MW295.38 g/mol
LogP2.14
Rot. Bonds9

About [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate

[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121462710) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate
PubChem CID121462710
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate
SMILESCCCOC[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1
InChIInChI=1S/C16H25NO4/c1-4-10-19-11-15(21-16(18)12(2)17)13(3)20-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11,17H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyZNJJUMZSJMJYIO-KCQAQPDRSA-N
XLogP2.14
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
CID 121462537
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
CID 121462545
[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate
CID 121462770
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
(2-phenoxy-2-phenylethyl) (2S)-2-aminopropanoate
CID 145114679
[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
CID 137444928
3-phenoxybutan-2-yl carbamate
CID 67862078
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate
CID 141300967
2-phenoxyethyl 2-aminopropanoate
CID 61301873
propyl 2-methoxy-2-phenoxyacetate
CID 139936534

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate (CID 121462710) is [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate is CCCOC[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1.
What is the InChIKey of [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is ZNJJUMZSJMJYIO-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-10-19-11-15(21-16(18)12(2)17)13(3)20-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11,17H2,1-3H3/t12-,13-,15+/m0/s1.
What are the key properties of [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate?
[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 295.38 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).