(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H20N2O5 — CID 63857479

IUPAC(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C12H20N2O5/c1-6(2)10(13-7(3)15)11(17)14-5-8(16)4-9(14)12(18)19/h6,8-10,16H,4-5H2,1-3H3,(H,13,15)(H,18,19)/t8-,9+,10?/m1/s1
InChIKeyIJXAEEWBWXXBEW-ZDGBYWQASA-N
MW272.30 g/mol
LogP-0.81
Rot. Bonds4

About (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63857479) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63857479
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C12H20N2O5/c1-6(2)10(13-7(3)15)11(17)14-5-8(16)4-9(14)12(18)19/h6,8-10,16H,4-5H2,1-3H3,(H,13,15)(H,18,19)/t8-,9+,10?/m1/s1
InChIKeyIJXAEEWBWXXBEW-ZDGBYWQASA-N
XLogP-0.81
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 23435303
CID 23435303
(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 58663929
(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 126679722
(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714914
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714057
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
(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
CID 61158610
(2S,4R)-1-(4-carboxy-2-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 70609607
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 168776357

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 63857479) is (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is IJXAEEWBWXXBEW-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H20N2O5/c1-6(2)10(13-7(3)15)11(17)14-5-8(16)4-9(14)12(18)19/h6,8-10,16H,4-5H2,1-3H3,(H,13,15)(H,18,19)/t8-,9+,10?/m1/s1.
What are the key properties of (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63857479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).