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

C16H28N4O4 — CID 169183392

IUPAC(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C[C@H]1COC
InChIInChI=1S/C16H28N4O4/c1-6-13(21)20-8-7-19(9-12(20)10-24-5)16(23)18(4)14(11(2)3)15(17)22/h6,11-12,14H,1,7-10H2,2-5H3,(H2,17,22)/t12-,14-/m0/s1
InChIKeyIDAAXRDBJMGOLU-JSGCOSHPSA-N
MW340.42 g/mol
LogP-0.11
Rot. Bonds6

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

(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide (PubChem CID 169183392) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide
PubChem CID169183392
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C[C@H]1COC
InChIInChI=1S/C16H28N4O4/c1-6-13(21)20-8-7-19(9-12(20)10-24-5)16(23)18(4)14(11(2)3)15(17)22/h6,11-12,14H,1,7-10H2,2-5H3,(H2,17,22)/t12-,14-/m0/s1
InChIKeyIDAAXRDBJMGOLU-JSGCOSHPSA-N
XLogP-0.11
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide (CID 169183392) is (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide is C=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C[C@H]1COC.
What is the InChIKey of (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide?
The InChIKey is IDAAXRDBJMGOLU-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-6-13(21)20-8-7-19(9-12(20)10-24-5)16(23)18(4)14(11(2)3)15(17)22/h6,11-12,14H,1,7-10H2,2-5H3,(H2,17,22)/t12-,14-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide?
(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide has a molecular weight of 340.42 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide is sourced from PubChem (CID 169183392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).