(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid

C16H22ClN3O4 — CID 68672037

IUPAC(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](Oc2ccc(Cl)cn2)CC1C(=O)O
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)13(18)14(21)20-8-10(6-11(20)15(22)23)24-12-5-4-9(17)7-19-12/h4-5,7,10-11,13H,6,8,18H2,1-3H3,(H,22,23)/t10-,11?,13-/m1/s1
InChIKeyHTSUMVIWLDAHCP-IAUSTGCCSA-N
MW355.82 g/mol
LogP1.54
Rot. Bonds4

About (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid

(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid (PubChem CID 68672037) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
PubChem CID68672037
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](Oc2ccc(Cl)cn2)CC1C(=O)O
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)13(18)14(21)20-8-10(6-11(20)15(22)23)24-12-5-4-9(17)7-19-12/h4-5,7,10-11,13H,6,8,18H2,1-3H3,(H,22,23)/t10-,11?,13-/m1/s1
InChIKeyHTSUMVIWLDAHCP-IAUSTGCCSA-N
XLogP1.54
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid
CID 163562449
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 175576210
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 74349786
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158610
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113353486
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103929460
(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 159324654
(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide
CID 158390516
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 168776357
N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide
CID 11274277
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-4-yloxypyrrolidine-2-carboxylic acid
CID 24902616
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595192

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid (CID 68672037) is (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](N)C(=O)N1C[C@H](Oc2ccc(Cl)cn2)CC1C(=O)O.
What is the InChIKey of (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is HTSUMVIWLDAHCP-IAUSTGCCSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)13(18)14(21)20-8-10(6-11(20)15(22)23)24-12-5-4-9(17)7-19-12/h4-5,7,10-11,13H,6,8,18H2,1-3H3,(H,22,23)/t10-,11?,13-/m1/s1.
What are the key properties of (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?
(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 355.82 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68672037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).