(2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide

C14H24N4O3 — CID 168983553

IUPAC(2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide
SMILESC=CC(=O)NC[C@H]1CCN1C(=O)N(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C14H24N4O3/c1-5-11(19)16-8-10-6-7-18(10)14(21)17(4)12(9(2)3)13(15)20/h5,9-10,12H,1,6-8H2,2-4H3,(H2,15,20)(H,16,19)/t10-,12+/m1/s1
InChIKeyIFTBZEZLGPAOFQ-PWSUYJOCSA-N
MW296.37 g/mol
LogP-0.08
Rot. Bonds6

About (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide

(2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide (PubChem CID 168983553) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide
PubChem CID168983553
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide
SMILESC=CC(=O)NC[C@H]1CCN1C(=O)N(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C14H24N4O3/c1-5-11(19)16-8-10-6-7-18(10)14(21)17(4)12(9(2)3)13(15)20/h5,9-10,12H,1,6-8H2,2-4H3,(H2,15,20)(H,16,19)/t10-,12+/m1/s1
InChIKeyIFTBZEZLGPAOFQ-PWSUYJOCSA-N
XLogP-0.08
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide (CID 168983553) is (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide is C=CC(=O)NC[C@H]1CCN1C(=O)N(C)[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide?
The InChIKey is IFTBZEZLGPAOFQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-5-11(19)16-8-10-6-7-18(10)14(21)17(4)12(9(2)3)13(15)20/h5,9-10,12H,1,6-8H2,2-4H3,(H2,15,20)(H,16,19)/t10-,12+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide?
(2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide has a molecular weight of 296.37 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide is sourced from PubChem (CID 168983553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).