(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C17H22N2O3 — CID 163468964

IUPAC(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)[C@@H](N)Cc3ccccc3)[C@H](C(=O)O)C21
InChIInChI=1S/C17H22N2O3/c1-17(2)11-9-19(14(13(11)17)16(21)22)15(20)12(18)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9,18H2,1-2H3,(H,21,22)/t11?,12-,13?,14-/m0/s1
InChIKeyBVAAGVKWGXPJRO-YIOUJQMASA-N
MW302.37 g/mol
LogP1.12
Rot. Bonds4

About (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 163468964) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID163468964
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)[C@@H](N)Cc3ccccc3)[C@H](C(=O)O)C21
InChIInChI=1S/C17H22N2O3/c1-17(2)11-9-19(14(13(11)17)16(21)22)15(20)12(18)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9,18H2,1-2H3,(H,21,22)/t11?,12-,13?,14-/m0/s1
InChIKeyBVAAGVKWGXPJRO-YIOUJQMASA-N
XLogP1.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164560
1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158237
2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 103814570
(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 101482349
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305
(1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631717
1-[(2R)-2-amino-3-phenylpropanoyl]-6-methylpiperidine-3-carboxamide
CID 78984554
2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 22610288
(2S)-2-amino-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 61148531
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103533196
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 163468964) is (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC1(C)C2CN(C(=O)[C@@H](N)Cc3ccccc3)[C@H](C(=O)O)C21.
What is the InChIKey of (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is BVAAGVKWGXPJRO-YIOUJQMASA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2)11-9-19(14(13(11)17)16(21)22)15(20)12(18)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9,18H2,1-2H3,(H,21,22)/t11?,12-,13?,14-/m0/s1.
What are the key properties of (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 163468964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).