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

C14H23N3O3 — CID 156736997

IUPAC(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C14H23N3O3/c1-5-11(18)17-7-6-10(8-17)14(20)16(4)12(9(2)3)13(15)19/h5,9-10,12H,1,6-8H2,2-4H3,(H2,15,19)/t10-,12-/m0/s1
InChIKeyNGALBPDCXZSLLL-JQWIXIFHSA-N
MW281.36 g/mol
LogP-0.01
Rot. Bonds5

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

(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 156736997) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID156736997
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C14H23N3O3/c1-5-11(18)17-7-6-10(8-17)14(20)16(4)12(9(2)3)13(15)19/h5,9-10,12H,1,6-8H2,2-4H3,(H2,15,19)/t10-,12-/m0/s1
InChIKeyNGALBPDCXZSLLL-JQWIXIFHSA-N
XLogP-0.01
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.01
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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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 156736997) is (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C1.
What is the InChIKey of (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is NGALBPDCXZSLLL-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-11(18)17-7-6-10(8-17)14(20)16(4)12(9(2)3)13(15)19/h5,9-10,12H,1,6-8H2,2-4H3,(H2,15,19)/t10-,12-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 281.36 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156736997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).