(3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide

C18H32N4O4 — CID 167202038

IUPAC(3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide
SMILESC=CC(=O)N(CO)C[C@H]1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C[C@H]1C
InChIInChI=1S/C18H32N4O4/c1-6-15(24)22(11-23)10-14-7-8-21(9-13(14)4)18(26)20(5)16(12(2)3)17(19)25/h6,12-14,16,23H,1,7-11H2,2-5H3,(H2,19,25)/t13-,14-,16+/m1/s1
InChIKeyTVKYZLMIUNGKMA-FMKPAKJESA-N
MW368.48 g/mol
LogP0.47
Rot. Bonds7

About (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide

(3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide (PubChem CID 167202038) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide
PubChem CID167202038
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Name(3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide
SMILESC=CC(=O)N(CO)C[C@H]1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C[C@H]1C
InChIInChI=1S/C18H32N4O4/c1-6-15(24)22(11-23)10-14-7-8-21(9-13(14)4)18(26)20(5)16(12(2)3)17(19)25/h6,12-14,16,23H,1,7-11H2,2-5H3,(H2,19,25)/t13-,14-,16+/m1/s1
InChIKeyTVKYZLMIUNGKMA-FMKPAKJESA-N
XLogP0.47
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide (CID 167202038) is (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide is C=CC(=O)N(CO)C[C@H]1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C[C@H]1C.
What is the InChIKey of (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide?
The InChIKey is TVKYZLMIUNGKMA-FMKPAKJESA-N. The full InChI is InChI=1S/C18H32N4O4/c1-6-15(24)22(11-23)10-14-7-8-21(9-13(14)4)18(26)20(5)16(12(2)3)17(19)25/h6,12-14,16,23H,1,7-11H2,2-5H3,(H2,19,25)/t13-,14-,16+/m1/s1.
What are the key properties of (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide?
(3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[[hydroxymethyl(prop-2-enoyl)amino]methyl]-N,3-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 167202038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).