2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid

C15H29N3O8 — CID 174509456

IUPAC2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)C(N)C(=O)O.NC(CCC(=O)O)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C5H9NO4.C5H9NO2.C5H11NO2/c6-3(5(9)10)1-2-4(7)8;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/t;4-;/m.0./s1
InChIKeyCPQGGZHEORTMEB-INZIHYEWSA-N
MW379.41 g/mol
LogP-0.86
Rot. Bonds7

About 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid

2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 174509456) has the molecular formula C15H29N3O8 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID174509456
Molecular FormulaC15H29N3O8
Molecular Weight379.41 g/mol
Exact Mass379.20
IUPAC Name2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)C(N)C(=O)O.NC(CCC(=O)O)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C5H9NO4.C5H9NO2.C5H11NO2/c6-3(5(9)10)1-2-4(7)8;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/t;4-;/m.0./s1
InChIKeyCPQGGZHEORTMEB-INZIHYEWSA-N
XLogP-0.86
TPSA213.27 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 5-0.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid
CID 22457430
bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 68976268
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 23551169
tris(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 23551207
2-aminoacetic acid;bis((2S)-2-amino-3-methylbutanoic acid);(2S)-2-aminopentanediamide;(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 23551194
(2S)-2-acetamido-3-methylbutanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 23551163
2-aminoacetic acid;2-aminobutanedioic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174419175
2,5-diamino-5-oxopentanoic acid;pyrrolidine-2-carboxylic acid
CID 22268904
2-aminoacetic acid;bis((2S)-2-amino-3-methylbutanoic acid);(2S)-2-aminopropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 23531806
2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174461355
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20751279
(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 66790467

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 174509456) is 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)C(N)C(=O)O.NC(CCC(=O)O)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is CPQGGZHEORTMEB-INZIHYEWSA-N. The full InChI is InChI=1S/C5H9NO4.C5H9NO2.C5H11NO2/c6-3(5(9)10)1-2-4(7)8;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/t;4-;/m.0./s1.
What are the key properties of 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid?
2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of -0.86, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174509456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).