(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H22N2O5 — CID 64714914

IUPAC(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O5/c1-7(14-12(20)13(2,3)4)10(17)15-6-8(16)5-9(15)11(18)19/h7-9,16H,5-6H2,1-4H3,(H,14,20)(H,18,19)/t7?,8-,9-/m0/s1
InChIKeyFAFSMEIWNBZCBR-NPPUSCPJSA-N
MW286.33 g/mol
LogP-0.42
Rot. Bonds3

About (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714914) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714914
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O5/c1-7(14-12(20)13(2,3)4)10(17)15-6-8(16)5-9(15)11(18)19/h7-9,16H,5-6H2,1-4H3,(H,14,20)(H,18,19)/t7?,8-,9-/m0/s1
InChIKeyFAFSMEIWNBZCBR-NPPUSCPJSA-N
XLogP-0.42
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
CID 23435303
CID 23435303
(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137826
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
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
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 168776357
(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175987353
(2S,4R)-1-(4-carboxy-2-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 70609607
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 155011749

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714914) is (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(NC(=O)C(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is FAFSMEIWNBZCBR-NPPUSCPJSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-7(14-12(20)13(2,3)4)10(17)15-6-8(16)5-9(15)11(18)19/h7-9,16H,5-6H2,1-4H3,(H,14,20)(H,18,19)/t7?,8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).