(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid

C20H28N2O5 — CID 67904252

IUPAC(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid
SMILESCN1CCC[C@H]1C(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-18(26)21-20(17(24)25,13-14-9-6-5-7-10-14)16(23)15-11-8-12-22(15)4/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,21,26)(H,24,25)/t15-,20+/m0/s1
InChIKeyUYVZCZJGDSZQLL-MGPUTAFESA-N
MW376.45 g/mol
LogP2.24
Rot. Bonds6

About (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid

(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid (PubChem CID 67904252) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid
PubChem CID67904252
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid
SMILESCN1CCC[C@H]1C(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-18(26)21-20(17(24)25,13-14-9-6-5-7-10-14)16(23)15-11-8-12-22(15)4/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,21,26)(H,24,25)/t15-,20+/m0/s1
InChIKeyUYVZCZJGDSZQLL-MGPUTAFESA-N
XLogP2.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 10695896
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
CID 68946003
1-(1-methylpyrrolidin-2-yl)-2-phenylethanone
CID 129033929
(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 162214178
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[2-(oxiran-2-yl)-1-phenylpropan-2-yl]carbamate
CID 87172993
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
tert-butyl 2-oxo-2-[(2S)-2-(phenylmethoxycarbonylaminocarbamoyl)pyrrolidin-1-yl]acetate
CID 46211356
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid?
The IUPAC name of (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid (CID 67904252) is (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid is CN1CCC[C@H]1C(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid?
The InChIKey is UYVZCZJGDSZQLL-MGPUTAFESA-N. The full InChI is InChI=1S/C20H28N2O5/c1-19(2,3)27-18(26)21-20(17(24)25,13-14-9-6-5-7-10-14)16(23)15-11-8-12-22(15)4/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,21,26)(H,24,25)/t15-,20+/m0/s1.
What are the key properties of (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid?
(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid has a molecular weight of 376.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 67904252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).