2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid

C15H26N4O4 — CID 162762656

IUPAC2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)N(C)[C@H]1CCN(C(=O)[C@H]2CN2)C1
InChIInChI=1S/C15H26N4O4/c1-9(2)12(14(21)22)18(4)15(23)17(3)10-5-6-19(8-10)13(20)11-7-16-11/h9-12,16H,5-8H2,1-4H3,(H,21,22)/t10-,11+,12?/m0/s1
InChIKeyXITAAWOVWCZUTD-WIKAKEFZSA-N
MW326.40 g/mol
LogP-0.35
Rot. Bonds5

About 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid

2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 162762656) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid
PubChem CID162762656
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)N(C)[C@H]1CCN(C(=O)[C@H]2CN2)C1
InChIInChI=1S/C15H26N4O4/c1-9(2)12(14(21)22)18(4)15(23)17(3)10-5-6-19(8-10)13(20)11-7-16-11/h9-12,16H,5-8H2,1-4H3,(H,21,22)/t10-,11+,12?/m0/s1
InChIKeyXITAAWOVWCZUTD-WIKAKEFZSA-N
XLogP-0.35
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid (CID 162762656) is 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(C)C(=O)N(C)[C@H]1CCN(C(=O)[C@H]2CN2)C1.
What is the InChIKey of 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is XITAAWOVWCZUTD-WIKAKEFZSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-9(2)12(14(21)22)18(4)15(23)17(3)10-5-6-19(8-10)13(20)11-7-16-11/h9-12,16H,5-8H2,1-4H3,(H,21,22)/t10-,11+,12?/m0/s1.
What are the key properties of 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid?
2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 326.40 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 162762656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).