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

C15H26N4O3 — CID 167202198

IUPAC(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@@H](C)C1
InChIInChI=1S/C15H26N4O3/c1-6-12(20)18-7-8-19(11(4)9-18)15(22)17(5)13(10(2)3)14(16)21/h6,10-11,13H,1,7-9H2,2-5H3,(H2,16,21)/t11-,13-/m0/s1
InChIKeyIXTCSYXIQMTXJB-AAEUAGOBSA-N
MW310.40 g/mol
LogP0.27
Rot. Bonds4

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

(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide (PubChem CID 167202198) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
PubChem CID167202198
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@@H](C)C1
InChIInChI=1S/C15H26N4O3/c1-6-12(20)18-7-8-19(11(4)9-18)15(22)17(5)13(10(2)3)14(16)21/h6,10-11,13H,1,7-9H2,2-5H3,(H2,16,21)/t11-,13-/m0/s1
InChIKeyIXTCSYXIQMTXJB-AAEUAGOBSA-N
XLogP0.27
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.27
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 (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide (CID 167202198) is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide is C=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)[C@@H](C)C1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide?
The InChIKey is IXTCSYXIQMTXJB-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-6-12(20)18-7-8-19(11(4)9-18)15(22)17(5)13(10(2)3)14(16)21/h6,10-11,13H,1,7-9H2,2-5H3,(H2,16,21)/t11-,13-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide?
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide is sourced from PubChem (CID 167202198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).