(2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide

C14H24N4O3 — CID 166115500

IUPAC(2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide
SMILESC=CC(=O)N1CC(N(C)C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C14H24N4O3/c1-6-11(19)18-7-10(8-18)16(4)14(21)17(5)12(9(2)3)13(15)20/h6,9-10,12H,1,7-8H2,2-5H3,(H2,15,20)/t12-/m0/s1
InChIKeyCKSGBOZARMBJQS-LBPRGKRZSA-N
MW296.37 g/mol
LogP-0.12
Rot. Bonds5

About (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide

(2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide (PubChem CID 166115500) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide
PubChem CID166115500
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide
SMILESC=CC(=O)N1CC(N(C)C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C14H24N4O3/c1-6-11(19)18-7-10(8-18)16(4)14(21)17(5)12(9(2)3)13(15)20/h6,9-10,12H,1,7-8H2,2-5H3,(H2,15,20)/t12-/m0/s1
InChIKeyCKSGBOZARMBJQS-LBPRGKRZSA-N
XLogP-0.12
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
CID 153624431
N-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 154958378
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(dimethylamino)-N-methylazetidine-1-carboxamide
CID 156736482
(2S)-3-methyl-2-[methyl-[methyl-(1-methylazetidin-3-yl)carbamoyl]amino]butanamide
CID 166144861
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide
CID 167202048
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
CID 167202198
(1R,6S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide
CID 167202213
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide
CID 167202214
(2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide
CID 167202344
(1S,5R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
CID 167202347
(2R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-[(prop-2-enoylamino)methyl]azetidine-1-carboxamide
CID 168983553
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide
CID 168983560

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide (CID 166115500) is (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide is C=CC(=O)N1CC(N(C)C(=O)N(C)[C@H](C(N)=O)C(C)C)C1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide?
The InChIKey is CKSGBOZARMBJQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-6-11(19)18-7-10(8-18)16(4)14(21)17(5)12(9(2)3)13(15)20/h6,9-10,12H,1,7-8H2,2-5H3,(H2,15,20)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide?
(2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide has a molecular weight of 296.37 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide is sourced from PubChem (CID 166115500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).