N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide

C14H24N4O3 — CID 170009085

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide
SMILESC=CC(=O)N1CCCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C14H24N4O3/c1-5-11(19)17-7-6-8-18(9-17)14(21)16(4)12(10(2)3)13(15)20/h5,10,12H,1,6-9H2,2-4H3,(H2,15,20)/t12-/m0/s1
InChIKeySUFMLWJQFCURCT-LBPRGKRZSA-N
MW296.37 g/mol
LogP0.23
Rot. Bonds4

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide (PubChem CID 170009085) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide
PubChem CID170009085
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide
SMILESC=CC(=O)N1CCCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C14H24N4O3/c1-5-11(19)17-7-6-8-18(9-17)14(21)16(4)12(10(2)3)13(15)20/h5,10,12H,1,6-9H2,2-4H3,(H2,15,20)/t12-/m0/s1
InChIKeySUFMLWJQFCURCT-LBPRGKRZSA-N
XLogP0.23
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide (CID 170009085) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide is C=CC(=O)N1CCCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide?
The InChIKey is SUFMLWJQFCURCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-5-11(19)17-7-6-8-18(9-17)14(21)16(4)12(10(2)3)13(15)20/h5,10,12H,1,6-9H2,2-4H3,(H2,15,20)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 170009085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).