[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate

C21H29N3O4 — CID 160831000

IUPAC[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate
SMILESCC(=O)OC[C@H](N)Cc1ccccc1.NC(=O)OC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C11H15NO2.C10H14N2O2/c1-9(13)14-8-11(12)7-10-5-3-2-4-6-10;11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h2-6,11H,7-8,12H2,1H3;1-5,9H,6-7,11H2,(H2,12,13)/t11-;9-/m10/s1
InChIKeySGUJRWJSPXPIBS-AXNAYKSSSA-N
MW387.48 g/mol
LogP1.77
Rot. Bonds8

About [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate

[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate (PubChem CID 160831000) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate
PubChem CID160831000
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate
SMILESCC(=O)OC[C@H](N)Cc1ccccc1.NC(=O)OC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C11H15NO2.C10H14N2O2/c1-9(13)14-8-11(12)7-10-5-3-2-4-6-10;11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h2-6,11H,7-8,12H2,1H3;1-5,9H,6-7,11H2,(H2,12,13)/t11-;9-/m10/s1
InChIKeySGUJRWJSPXPIBS-AXNAYKSSSA-N
XLogP1.77
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
CID 172866706
(2-amino-3-phenylpropyl) carbamate;2,3-dihydroxybutanedioic acid
CID 175923615
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
CID 68669537
[(2R)-2-amino-3-phenylpropyl] N-carbamoyl-N-methylcarbamate
CID 118351614
(2-amino-3-phenylpropyl) N-(2-amino-2-oxoethyl)carbamate
CID 140687105
(2-amino-3-phenylpropoxy)carbonylazanium
CID 152772339
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
CID 10585224
[(2S)-2-amino-3-(4-fluorophenyl)propyl] carbamate;hydrochloride
CID 70099504
(2-benzyl-3-methylbutyl) carbamate
CID 67758924
[(2R)-2-acetamido-3-phenylpropyl] carbamate
CID 138394001
[(2S)-2-amino-3-(3-chlorophenyl)propyl] carbamate
CID 70099288

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate?
The IUPAC name of [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate (CID 160831000) is [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate.
What is the SMILES notation for [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate?
The canonical SMILES for [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate is CC(=O)OC[C@H](N)Cc1ccccc1.NC(=O)OC[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate?
The InChIKey is SGUJRWJSPXPIBS-AXNAYKSSSA-N. The full InChI is InChI=1S/C11H15NO2.C10H14N2O2/c1-9(13)14-8-11(12)7-10-5-3-2-4-6-10;11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h2-6,11H,7-8,12H2,1H3;1-5,9H,6-7,11H2,(H2,12,13)/t11-;9-/m10/s1.
What are the key properties of [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate?
[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate has a molecular weight of 387.48 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate is sourced from PubChem (CID 160831000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).