(3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C15H25N3O3 — CID 162762720

IUPAC(3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1C[C@H](C)[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C15H25N3O3/c1-6-12(19)18-7-10(4)11(8-18)15(21)17(5)13(9(2)3)14(16)20/h6,9-11,13H,1,7-8H2,2-5H3,(H2,16,20)/t10-,11+,13-/m0/s1
InChIKeyNGRDQYKGCBFIOO-LOWVWBTDSA-N
MW295.38 g/mol
LogP0.24
Rot. Bonds5

About (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 162762720) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID162762720
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1C[C@H](C)[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C15H25N3O3/c1-6-12(19)18-7-10(4)11(8-18)15(21)17(5)13(9(2)3)14(16)20/h6,9-11,13H,1,7-8H2,2-5H3,(H2,16,20)/t10-,11+,13-/m0/s1
InChIKeyNGRDQYKGCBFIOO-LOWVWBTDSA-N
XLogP0.24
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.24
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,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 162762720) is (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1C[C@H](C)[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C1.
What is the InChIKey of (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is NGRDQYKGCBFIOO-LOWVWBTDSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-6-12(19)18-7-10(4)11(8-18)15(21)17(5)13(9(2)3)14(16)20/h6,9-11,13H,1,7-8H2,2-5H3,(H2,16,20)/t10-,11+,13-/m0/s1.
What are the key properties of (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
(3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 295.38 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 162762720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).