2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid

C20H28N2O5 — CID 175117440

IUPAC2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)C(=O)N1CCC[C@@]1(CO)C(=O)N(Cc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C20H28N2O5/c1-14(2)17(24)22-11-7-10-20(22,13-23)19(27)21(15(3)18(25)26)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,23H,7,10-13H2,1-3H3,(H,25,26)/t15?,20-/m1/s1
InChIKeyFQQJXECZIMOCAO-YQYDADCPSA-N
MW376.45 g/mol
LogP1.50
Rot. Bonds7

About 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid

2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 175117440) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID175117440
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)C(=O)N1CCC[C@@]1(CO)C(=O)N(Cc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C20H28N2O5/c1-14(2)17(24)22-11-7-10-20(22,13-23)19(27)21(15(3)18(25)26)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,23H,7,10-13H2,1-3H3,(H,25,26)/t15?,20-/m1/s1
InChIKeyFQQJXECZIMOCAO-YQYDADCPSA-N
XLogP1.50
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 159272717
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
N-benzyl-2-methyl-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]propanamide
CID 133148930
N-benzyl-2-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]propanamide
CID 133148950
N-benzyl-1-(piperidine-1-carbonyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 108972011
2-[benzyl-(2-phenylacetyl)amino]-N-(2-hydroxyethyl)propanamide
CID 133148954
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
N-benzyl-1-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 113198160
2-[benzyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)propanamide
CID 133148978
(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 129468489

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid (CID 175117440) is 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid is CC(C)C(=O)N1CCC[C@@]1(CO)C(=O)N(Cc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is FQQJXECZIMOCAO-YQYDADCPSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-14(2)17(24)22-11-7-10-20(22,13-23)19(27)21(15(3)18(25)26)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,23H,7,10-13H2,1-3H3,(H,25,26)/t15?,20-/m1/s1.
What are the key properties of 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 376.45 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2R)-2-(hydroxymethyl)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 175117440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).