(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H21N3O5 — CID 115356653

IUPAC(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)NC(=O)CNC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O5/c1-12(2,3)14-9(17)5-13-11(20)15-6-7(16)4-8(15)10(18)19/h7-8,16H,4-6H2,1-3H3,(H,13,20)(H,14,17)(H,18,19)/t7?,8-/m0/s1
InChIKeyZWFHDSBZEWUWGY-MQWKRIRWSA-N
MW287.32 g/mol
LogP-0.87
Rot. Bonds3

About (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 115356653) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID115356653
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)NC(=O)CNC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O5/c1-12(2,3)14-9(17)5-13-11(20)15-6-7(16)4-8(15)10(18)19/h7-8,16H,4-6H2,1-3H3,(H,13,20)(H,14,17)(H,18,19)/t7?,8-/m0/s1
InChIKeyZWFHDSBZEWUWGY-MQWKRIRWSA-N
XLogP-0.87
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115356743
4-hydroxy-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 61200998
(2R,4R)-1-(2-bromoprop-2-enylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104861258
(2S,4R)-1-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106279083
(2S)-4-hydroxy-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104864507
(2R,4R)-4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104860996
(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 103995936
(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2S)-1-(but-2-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104861193
(2S,4S)-4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104861012
(2S)-4-hydroxy-1-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 63858835

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 115356653) is (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)NC(=O)CNC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZWFHDSBZEWUWGY-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-12(2,3)14-9(17)5-13-11(20)15-6-7(16)4-8(15)10(18)19/h7-8,16H,4-6H2,1-3H3,(H,13,20)(H,14,17)(H,18,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of -0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115356653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).