[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate

C25H31NO5 — CID 170241268

IUPAC[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate
SMILESC=CCOCC(COC(=O)[C@@H](N)Cc1ccccc1)OC(=O)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C25H31NO5/c1-3-14-29-17-22(31-24(27)19(2)15-20-10-6-4-7-11-20)18-30-25(28)23(26)16-21-12-8-5-9-13-21/h3-13,19,22-23H,1,14-18,26H2,2H3/t19-,22?,23-/m0/s1
InChIKeyZZYIGNNEPJQEKP-LRSMGMEUSA-N
MW425.53 g/mol
LogP3.09
Rot. Bonds13

About [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate

[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate (PubChem CID 170241268) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate
PubChem CID170241268
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate
SMILESC=CCOCC(COC(=O)[C@@H](N)Cc1ccccc1)OC(=O)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C25H31NO5/c1-3-14-29-17-22(31-24(27)19(2)15-20-10-6-4-7-11-20)18-30-25(28)23(26)16-21-12-8-5-9-13-21/h3-13,19,22-23H,1,14-18,26H2,2H3/t19-,22?,23-/m0/s1
InChIKeyZZYIGNNEPJQEKP-LRSMGMEUSA-N
XLogP3.09
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-phenyl-DL-alaninate
CID 102688
methyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoylamino]-3-phenylpropanoate
CID 10717006
Ethyl L-phenylalaninate hydrochloride
CID 165085
L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1)
CID 12636208
Phenylalanine ethyl ester
CID 76506
Phenylalanine, ethyl ester, hydrochloride (1:1)
CID 11333687
Alanine, 3-phenyl-, octyl ester, hydrochloride, DL-
CID 206300
Heptyl phenylalaninate--hydrogen chloride (1/1)
CID 3071077
phenylalanine O-benzyl ester
CID 102533
Benzyl 3-phenyl-L-alaninate hydrochloride
CID 11140855
Hexyl 2-amino-3-phenylpropanoate
CID 5276849
propan-2-yl (2S)-2-amino-3-phenylpropanoate hydrochloride
CID 15599949

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate?
The IUPAC name of [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate (CID 170241268) is [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate?
The canonical SMILES for [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate is C=CCOCC(COC(=O)[C@@H](N)Cc1ccccc1)OC(=O)[C@@H](C)Cc1ccccc1.
What is the InChIKey of [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate?
The InChIKey is ZZYIGNNEPJQEKP-LRSMGMEUSA-N. The full InChI is InChI=1S/C25H31NO5/c1-3-14-29-17-22(31-24(27)19(2)15-20-10-6-4-7-11-20)18-30-25(28)23(26)16-21-12-8-5-9-13-21/h3-13,19,22-23H,1,14-18,26H2,2H3/t19-,22?,23-/m0/s1.
What are the key properties of [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate?
[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate has a molecular weight of 425.53 g/mol, XLogP of 3.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 170241268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).