(2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H21N3O5 — CID 63842880

IUPAC(2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCCN(CC(=O)NC)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O5/c1-3-4-14(7-10(17)13-2)12(20)15-6-8(16)5-9(15)11(18)19/h8-9,16H,3-7H2,1-2H3,(H,13,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyKSBNXQMWKWOZIL-BDAKNGLRSA-N
MW287.32 g/mol
LogP-0.92
Rot. Bonds5

About (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 63842880) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID63842880
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCCN(CC(=O)NC)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O5/c1-3-4-14(7-10(17)13-2)12(20)15-6-8(16)5-9(15)11(18)19/h8-9,16H,3-7H2,1-2H3,(H,13,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyKSBNXQMWKWOZIL-BDAKNGLRSA-N
XLogP-0.92
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Prolylhydroxyproline
CID 11902893
Pro-Hyp zwitterion
CID 11902892
Asparaginyl-Hydroxyproline
CID 156908025
Glycyl-prolyl-hydroxyproline
CID 11778669
Methyl 1-[(cyclohexylamino)carbonyl]-4-hydroxy-2-pyrrolidinecarboxylate
CID 3296025
1-(Boc-L-valyl)-(4R)-4-hydroxy-L-proline
CID 10568416
Thr-Pro
CID 9834371
Leucyl-hydroxyproline
CID 25227057
Glycyl-4-hydroxyproline
CID 11862108
Prolyl-4-hydroxyproline
CID 3952518
(2R)-2-[[1-(2-acetamidoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-aminohexanoic acid
CID 118726904
(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 24948616

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 63842880) is (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid is CCCN(CC(=O)NC)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KSBNXQMWKWOZIL-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-3-4-14(7-10(17)13-2)12(20)15-6-8(16)5-9(15)11(18)19/h8-9,16H,3-7H2,1-2H3,(H,13,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63842880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).