(2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C13H26N2O5 — CID 161376818

IUPAC(2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCCCN(C)[C@@H](CCO)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C8H17NO3.C5H9NO2/c1-3-5-9(2)7(4-6-10)8(11)12;7-5(8)4-2-1-3-6-4/h7,10H,3-6H2,1-2H3,(H,11,12);4,6H,1-3H2,(H,7,8)/t7-;4-/m00/s1
InChIKeyVREMSTHHSBAXDP-JXJGXUGVSA-N
MW290.36 g/mol
LogP-0.01
Rot. Bonds7

About (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 161376818) has the molecular formula C13H26N2O5 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID161376818
Molecular FormulaC13H26N2O5
Molecular Weight290.36 g/mol
Exact Mass290.18
IUPAC Name(2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCCCN(C)[C@@H](CCO)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C8H17NO3.C5H9NO2/c1-3-5-9(2)7(4-6-10)8(11)12;7-5(8)4-2-1-3-6-4/h7,10H,3-6H2,1-2H3,(H,11,12);4,6H,1-3H2,(H,7,8)/t7-;4-/m00/s1
InChIKeyVREMSTHHSBAXDP-JXJGXUGVSA-N
XLogP-0.01
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802
(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid
CID 69350419
pyrrolidine-2-carboxylic acid
CID 614
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
(2S)-N-methyl-N-propylpyrrolidine-2-carboxamide
CID 54558702
methanethiol;pyrrolidine-2-carboxylic acid
CID 156719137
(2R)-pyrrolidine-2-carboxylic acid;zinc
CID 175434284
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713
potassium (2R)-pyrrolidine-2-carboxylic acid
CID 177481174
pyrrolidine-2-carboxylic acid;yttrium
CID 21344974

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 161376818) is (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CCCN(C)[C@@H](CCO)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is VREMSTHHSBAXDP-JXJGXUGVSA-N. The full InChI is InChI=1S/C8H17NO3.C5H9NO2/c1-3-5-9(2)7(4-6-10)8(11)12;7-5(8)4-2-1-3-6-4/h7,10H,3-6H2,1-2H3,(H,11,12);4,6H,1-3H2,(H,7,8)/t7-;4-/m00/s1.
What are the key properties of (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161376818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).