(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C12H23N3O7 — CID 67631143

IUPAC(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESC[C@@H](O)[C@H](N)C(=O)OC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C7H14N2O5.C5H9NO2/c1-3(10)5(9)7(13)14-2-4(8)6(11)12;7-5(8)4-2-1-3-6-4/h3-5,10H,2,8-9H2,1H3,(H,11,12);4,6H,1-3H2,(H,7,8)/t3-,4+,5+;4-/m10/s1
InChIKeyIMVXQAHEBDVCDW-XBIVNYQLSA-N
MW321.33 g/mol
LogP-2.53
Rot. Bonds6

About (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 67631143) has the molecular formula C12H23N3O7 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID67631143
Molecular FormulaC12H23N3O7
Molecular Weight321.33 g/mol
Exact Mass321.15
IUPAC Name(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESC[C@@H](O)[C@H](N)C(=O)OC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C7H14N2O5.C5H9NO2/c1-3(10)5(9)7(13)14-2-4(8)6(11)12;7-5(8)4-2-1-3-6-4/h3-5,10H,2,8-9H2,1H3,(H,11,12);4,6H,1-3H2,(H,7,8)/t3-,4+,5+;4-/m10/s1
InChIKeyIMVXQAHEBDVCDW-XBIVNYQLSA-N
XLogP-2.53
TPSA185.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.33
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174461355
2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,4-diamino-4-oxobutanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 175277305
(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
(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 70209240
2-amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid
CID 22457430
2-aminoacetic acid;2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174464534
2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174509456
CID 67175874
CID 67175874
2,6-diamino-5-hydroxyhexanoic acid;pyrrolidine-2-carboxylic acid
CID 22099142
(2R)-2-amino-4-methylsulfanylbutanoic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 141203055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 67631143) is (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is C[C@@H](O)[C@H](N)C(=O)OC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is IMVXQAHEBDVCDW-XBIVNYQLSA-N. The full InChI is InChI=1S/C7H14N2O5.C5H9NO2/c1-3(10)5(9)7(13)14-2-4(8)6(11)12;7-5(8)4-2-1-3-6-4/h3-5,10H,2,8-9H2,1H3,(H,11,12);4,6H,1-3H2,(H,7,8)/t3-,4+,5+;4-/m10/s1.
What are the key properties of (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of -2.53, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67631143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).