(2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid

C14H23N3O6 — CID 11515428

IUPAC(2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC1(C)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1C(=O)CN
InChIInChI=1S/C14H23N3O6/c1-14(2)6-5-9(17(14)10(18)7-15)12(21)16-8(13(22)23)3-4-11(19)20/h8-9H,3-7,15H2,1-2H3,(H,16,21)(H,19,20)(H,22,23)/t8-,9-/m0/s1
InChIKeyKNUZCBVWBGSPRA-IUCAKERBSA-N
MW329.35 g/mol
LogP-0.85
Rot. Bonds7

About (2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 11515428) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID11515428
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name(2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC1(C)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1C(=O)CN
InChIInChI=1S/C14H23N3O6/c1-14(2)6-5-9(17(14)10(18)7-15)12(21)16-8(13(22)23)3-4-11(19)20/h8-9H,3-7,15H2,1-2H3,(H,16,21)(H,19,20)(H,22,23)/t8-,9-/m0/s1
InChIKeyKNUZCBVWBGSPRA-IUCAKERBSA-N
XLogP-0.85
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.85
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-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 11515428) is (2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid is CC1(C)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1C(=O)CN.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is KNUZCBVWBGSPRA-IUCAKERBSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-14(2)6-5-9(17(14)10(18)7-15)12(21)16-8(13(22)23)3-4-11(19)20/h8-9H,3-7,15H2,1-2H3,(H,16,21)(H,19,20)(H,22,23)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-1-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 329.35 g/mol, XLogP of -0.85, 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-(2-aminoacetyl)-5,5-dimethylpyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 11515428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).