(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C13H24N2O4 — CID 64714663

IUPAC(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CCC(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-8(2)4-5-9(3)14-13(19)15-7-10(16)6-11(15)12(17)18/h8-11,16H,4-7H2,1-3H3,(H,14,19)(H,17,18)/t9?,10-,11-/m0/s1
InChIKeyHSEWBBKAEYTDKO-DVRYWGNFSA-N
MW272.34 g/mol
LogP1.04
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 64714663) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID64714663
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CCC(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-8(2)4-5-9(3)14-13(19)15-7-10(16)6-11(15)12(17)18/h8-11,16H,4-7H2,1-3H3,(H,14,19)(H,17,18)/t9?,10-,11-/m0/s1
InChIKeyHSEWBBKAEYTDKO-DVRYWGNFSA-N
XLogP1.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61198027
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
(2S,4R)-1-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82939026
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113493669
(2S,4R)-1-(1-cyclopropylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63995741
(2R,4R)-1-(heptan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999501
(2S,4R)-4-hydroxy-1-(1-methylsulfonylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64644214
(2S,4S)-1-(1-ethoxypropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714650
(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104869130
(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713050

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 64714663) is (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is CC(C)CCC(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HSEWBBKAEYTDKO-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(2)4-5-9(3)14-13(19)15-7-10(16)6-11(15)12(17)18/h8-11,16H,4-7H2,1-3H3,(H,14,19)(H,17,18)/t9?,10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.04, 5 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-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).