(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H22N2O4 — CID 64713050

IUPAC(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-4-7(2)8(3)13-12(18)14-6-9(15)5-10(14)11(16)17/h7-10,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t7?,8?,9-,10-/m0/s1
InChIKeyBVWQFUJZBIAEED-QLEHZGMVSA-N
MW258.32 g/mol
LogP0.65
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 64713050) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID64713050
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-4-7(2)8(3)13-12(18)14-6-9(15)5-10(14)11(16)17/h7-10,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t7?,8?,9-,10-/m0/s1
InChIKeyBVWQFUJZBIAEED-QLEHZGMVSA-N
XLogP0.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54955310
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
(2S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714817
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(2S,4S)-1-(1-ethoxypropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714650
(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714663
(2R,4R)-1-(heptan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999501
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714057
4-hydroxy-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61198027
(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104869130
(2S)-4-hydroxy-1-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65048129
(2S,4R)-4-hydroxy-1-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65048320

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 64713050) is (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is CCC(C)C(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BVWQFUJZBIAEED-QLEHZGMVSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-7(2)8(3)13-12(18)14-6-9(15)5-10(14)11(16)17/h7-10,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t7?,8?,9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).