(2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C13H21N3O6 — CID 11370470

IUPAC(2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O6/c1-7(14)12(20)16-6-2-3-9(16)11(19)15-8(13(21)22)4-5-10(17)18/h7-9H,2-6,14H2,1H3,(H,15,19)(H,17,18)(H,21,22)/t7-,8+,9+/m1/s1
InChIKeyIORKCNUBHNIMKY-VGMNWLOBSA-N
MW315.33 g/mol
LogP-1.24
Rot. Bonds7

About (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 11370470) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID11370470
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name(2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O6/c1-7(14)12(20)16-6-2-3-9(16)11(19)15-8(13(21)22)4-5-10(17)18/h7-9H,2-6,14H2,1H3,(H,15,19)(H,17,18)(H,21,22)/t7-,8+,9+/m1/s1
InChIKeyIORKCNUBHNIMKY-VGMNWLOBSA-N
XLogP-1.24
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 11370470) is (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is IORKCNUBHNIMKY-VGMNWLOBSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-7(14)12(20)16-6-2-3-9(16)11(19)15-8(13(21)22)4-5-10(17)18/h7-9H,2-6,14H2,1H3,(H,15,19)(H,17,18)(H,21,22)/t7-,8+,9+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 315.33 g/mol, XLogP of -1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 11370470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).