[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate

C19H23NO3 — CID 121462545

IUPAC[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(Cc1ccccc1)[C@H](C)Oc1ccccc1
InChIInChI=1S/C19H23NO3/c1-14(20)19(21)23-18(13-16-9-5-3-6-10-16)15(2)22-17-11-7-4-8-12-17/h3-12,14-15,18H,13,20H2,1-2H3/t14-,15-,18?/m0/s1
InChIKeyZDZRRWFJHPLUBV-INHRHCAVSA-N
MW313.40 g/mol
LogP2.96
Rot. Bonds7

About [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate

[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121462545) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
PubChem CID121462545
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(Cc1ccccc1)[C@H](C)Oc1ccccc1
InChIInChI=1S/C19H23NO3/c1-14(20)19(21)23-18(13-16-9-5-3-6-10-16)15(2)22-17-11-7-4-8-12-17/h3-12,14-15,18H,13,20H2,1-2H3/t14-,15-,18?/m0/s1
InChIKeyZDZRRWFJHPLUBV-INHRHCAVSA-N
XLogP2.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
CID 121462537
[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate
CID 121462710
[(2S,3R)-3-benzyl-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 121462821
[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate
CID 121462770
[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 162311461
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
3-phenoxybutan-2-yl carbamate
CID 67862078
benzyl (2S)-2-aminopropanoate
CID 726858
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462687
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2-phenoxy-2-phenylethyl) (2S)-2-aminopropanoate
CID 145114679
4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate (CID 121462545) is [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC(Cc1ccccc1)[C@H](C)Oc1ccccc1.
What is the InChIKey of [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is ZDZRRWFJHPLUBV-INHRHCAVSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14(20)19(21)23-18(13-16-9-5-3-6-10-16)15(2)22-17-11-7-4-8-12-17/h3-12,14-15,18H,13,20H2,1-2H3/t14-,15-,18?/m0/s1.
What are the key properties of [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate?
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 313.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).